Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14612. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Extension\IRC_initial.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ----------- IRC_initial ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.5082 0.11645 0.43213 C 0.88713 0.15208 0.86223 C -1.27969 -0.93967 0.76402 H -0.88224 -1.76445 1.35478 C 1.69153 -0.95861 0.97698 H 2.52579 -0.98829 1.66927 C -1.03939 1.27636 -0.37182 H -0.68552 2.2339 0.06313 H -0.59917 1.22245 -1.38973 C -2.572 1.2939 -0.46574 H -2.8931 1.99667 -1.25567 H -2.998 1.67638 0.48221 C -3.12143 -0.11014 -0.74646 H -4.22067 -0.07995 -0.85092 H -2.7267 -0.48058 -1.71194 C -2.72072 -1.07411 0.38041 H -3.34754 -0.88651 1.27836 H -2.93471 -2.11791 0.07534 C 1.77652 1.34498 0.65854 H 2.39231 1.59118 1.53986 H 1.21847 2.25982 0.40164 C 2.70114 0.88618 -0.53542 H 2.70958 1.68173 -1.29898 H 3.73124 0.80453 -0.14494 C 2.34094 -0.45911 -1.24455 H 1.52193 -0.26124 -1.95944 H 3.21522 -0.78307 -1.83193 C 1.87561 -1.65788 -0.32432 H 0.95992 -2.11264 -0.73717 H 2.63896 -2.44929 -0.27985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4605 estimate D2E/DX2 ! ! R2 R(1,3) 1.3493 estimate D2E/DX2 ! ! R3 R(1,7) 1.5079 estimate D2E/DX2 ! ! R4 R(2,5) 1.3762 estimate D2E/DX2 ! ! R5 R(2,19) 1.5018 estimate D2E/DX2 ! ! R6 R(3,4) 1.0896 estimate D2E/DX2 ! ! R7 R(3,16) 1.4973 estimate D2E/DX2 ! ! R8 R(5,6) 1.0845 estimate D2E/DX2 ! ! R9 R(5,28) 1.4887 estimate D2E/DX2 ! ! R10 R(7,8) 1.1096 estimate D2E/DX2 ! ! R11 R(7,9) 1.1103 estimate D2E/DX2 ! ! R12 R(7,10) 1.5356 estimate D2E/DX2 ! ! R13 R(10,11) 1.105 estimate D2E/DX2 ! ! R14 R(10,12) 1.1074 estimate D2E/DX2 ! ! R15 R(10,13) 1.5336 estimate D2E/DX2 ! ! R16 R(13,14) 1.1046 estimate D2E/DX2 ! ! R17 R(13,15) 1.1069 estimate D2E/DX2 ! ! R18 R(13,16) 1.5361 estimate D2E/DX2 ! ! R19 R(16,17) 1.111 estimate D2E/DX2 ! ! R20 R(16,18) 1.1083 estimate D2E/DX2 ! ! R21 R(19,20) 1.103 estimate D2E/DX2 ! ! R22 R(19,21) 1.102 estimate D2E/DX2 ! ! R23 R(19,22) 1.5783 estimate D2E/DX2 ! ! R24 R(22,23) 1.1027 estimate D2E/DX2 ! ! R25 R(22,24) 1.1046 estimate D2E/DX2 ! ! R26 R(22,25) 1.5628 estimate D2E/DX2 ! ! R27 R(25,26) 1.105 estimate D2E/DX2 ! ! R28 R(25,27) 1.102 estimate D2E/DX2 ! ! R29 R(25,28) 1.5813 estimate D2E/DX2 ! ! R30 R(28,29) 1.1026 estimate D2E/DX2 ! ! R31 R(28,30) 1.1005 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.5304 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.344 estimate D2E/DX2 ! ! A3 A(3,1,7) 122.1253 estimate D2E/DX2 ! ! A4 A(1,2,5) 124.2832 estimate D2E/DX2 ! ! A5 A(1,2,19) 123.0377 estimate D2E/DX2 ! ! A6 A(5,2,19) 107.8317 estimate D2E/DX2 ! ! A7 A(1,3,4) 121.1487 estimate D2E/DX2 ! ! A8 A(1,3,16) 123.886 estimate D2E/DX2 ! ! A9 A(4,3,16) 114.9615 estimate D2E/DX2 ! ! A10 A(2,5,6) 121.6653 estimate D2E/DX2 ! ! A11 A(2,5,28) 112.2402 estimate D2E/DX2 ! ! A12 A(6,5,28) 116.7448 estimate D2E/DX2 ! ! A13 A(1,7,8) 110.0263 estimate D2E/DX2 ! ! A14 A(1,7,9) 108.1651 estimate D2E/DX2 ! ! A15 A(1,7,10) 113.1396 estimate D2E/DX2 ! ! A16 A(8,7,9) 105.9507 estimate D2E/DX2 ! ! A17 A(8,7,10) 109.4147 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.8884 estimate D2E/DX2 ! ! A19 A(7,10,11) 109.9392 estimate D2E/DX2 ! ! A20 A(7,10,12) 109.6043 estimate D2E/DX2 ! ! A21 A(7,10,13) 110.9959 estimate D2E/DX2 ! ! A22 A(11,10,12) 106.2896 estimate D2E/DX2 ! ! A23 A(11,10,13) 110.3221 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.5766 estimate D2E/DX2 ! ! A25 A(10,13,14) 110.4144 estimate D2E/DX2 ! ! A26 A(10,13,15) 109.7731 estimate D2E/DX2 ! ! A27 A(10,13,16) 110.2906 estimate D2E/DX2 ! ! A28 A(14,13,15) 106.3525 estimate D2E/DX2 ! ! A29 A(14,13,16) 110.25 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.683 estimate D2E/DX2 ! ! A31 A(3,16,13) 112.4988 estimate D2E/DX2 ! ! A32 A(3,16,17) 108.7085 estimate D2E/DX2 ! ! A33 A(3,16,18) 109.9328 estimate D2E/DX2 ! ! A34 A(13,16,17) 109.8619 estimate D2E/DX2 ! ! A35 A(13,16,18) 109.799 estimate D2E/DX2 ! ! A36 A(17,16,18) 105.816 estimate D2E/DX2 ! ! A37 A(2,19,20) 113.5498 estimate D2E/DX2 ! ! A38 A(2,19,21) 113.025 estimate D2E/DX2 ! ! A39 A(2,19,22) 102.6293 estimate D2E/DX2 ! ! A40 A(20,19,21) 106.4812 estimate D2E/DX2 ! ! A41 A(20,19,22) 110.016 estimate D2E/DX2 ! ! A42 A(21,19,22) 111.2015 estimate D2E/DX2 ! ! A43 A(19,22,23) 108.5774 estimate D2E/DX2 ! ! A44 A(19,22,24) 107.4804 estimate D2E/DX2 ! ! A45 A(19,22,25) 117.2881 estimate D2E/DX2 ! ! A46 A(23,22,24) 106.9159 estimate D2E/DX2 ! ! A47 A(23,22,25) 107.9745 estimate D2E/DX2 ! ! A48 A(24,22,25) 108.1613 estimate D2E/DX2 ! ! A49 A(22,25,26) 108.074 estimate D2E/DX2 ! ! A50 A(22,25,27) 108.1835 estimate D2E/DX2 ! ! A51 A(22,25,28) 117.1518 estimate D2E/DX2 ! ! A52 A(26,25,27) 107.2078 estimate D2E/DX2 ! ! A53 A(26,25,28) 107.1064 estimate D2E/DX2 ! ! A54 A(27,25,28) 108.7117 estimate D2E/DX2 ! ! A55 A(5,28,25) 100.8942 estimate D2E/DX2 ! ! A56 A(5,28,29) 114.7293 estimate D2E/DX2 ! ! A57 A(5,28,30) 112.8458 estimate D2E/DX2 ! ! A58 A(25,28,29) 109.826 estimate D2E/DX2 ! ! A59 A(25,28,30) 111.3826 estimate D2E/DX2 ! ! A60 A(29,28,30) 107.1327 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 34.0536 estimate D2E/DX2 ! ! D2 D(3,1,2,19) -173.6398 estimate D2E/DX2 ! ! D3 D(7,1,2,5) -146.1213 estimate D2E/DX2 ! ! D4 D(7,1,2,19) 6.1853 estimate D2E/DX2 ! ! D5 D(2,1,3,4) 0.4827 estimate D2E/DX2 ! ! D6 D(2,1,3,16) 179.732 estimate D2E/DX2 ! ! D7 D(7,1,3,4) -179.3355 estimate D2E/DX2 ! ! D8 D(7,1,3,16) -0.0863 estimate D2E/DX2 ! ! D9 D(2,1,7,8) -43.1043 estimate D2E/DX2 ! ! D10 D(2,1,7,9) 72.2002 estimate D2E/DX2 ! ! D11 D(2,1,7,10) -165.823 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 136.716 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -107.9794 estimate D2E/DX2 ! ! D14 D(3,1,7,10) 13.9973 estimate D2E/DX2 ! ! D15 D(1,2,5,6) -152.985 estimate D2E/DX2 ! ! D16 D(1,2,5,28) 61.5852 estimate D2E/DX2 ! ! D17 D(19,2,5,6) 51.1732 estimate D2E/DX2 ! ! D18 D(19,2,5,28) -94.2566 estimate D2E/DX2 ! ! D19 D(1,2,19,20) 136.3749 estimate D2E/DX2 ! ! D20 D(1,2,19,21) 14.9423 estimate D2E/DX2 ! ! D21 D(1,2,19,22) -104.9203 estimate D2E/DX2 ! ! D22 D(5,2,19,20) -67.4144 estimate D2E/DX2 ! ! D23 D(5,2,19,21) 171.1529 estimate D2E/DX2 ! ! D24 D(5,2,19,22) 51.2903 estimate D2E/DX2 ! ! D25 D(1,3,16,13) 16.3877 estimate D2E/DX2 ! ! D26 D(1,3,16,17) -105.518 estimate D2E/DX2 ! ! D27 D(1,3,16,18) 139.0844 estimate D2E/DX2 ! ! D28 D(4,3,16,13) -164.321 estimate D2E/DX2 ! ! D29 D(4,3,16,17) 73.7733 estimate D2E/DX2 ! ! D30 D(4,3,16,18) -41.6243 estimate D2E/DX2 ! ! D31 D(2,5,28,25) 51.9748 estimate D2E/DX2 ! ! D32 D(2,5,28,29) -65.9885 estimate D2E/DX2 ! ! D33 D(2,5,28,30) 170.9202 estimate D2E/DX2 ! ! D34 D(6,5,28,25) -95.2872 estimate D2E/DX2 ! ! D35 D(6,5,28,29) 146.7495 estimate D2E/DX2 ! ! D36 D(6,5,28,30) 23.6582 estimate D2E/DX2 ! ! D37 D(1,7,10,11) -165.9864 estimate D2E/DX2 ! ! D38 D(1,7,10,12) 77.5297 estimate D2E/DX2 ! ! D39 D(1,7,10,13) -43.6465 estimate D2E/DX2 ! ! D40 D(8,7,10,11) 70.9559 estimate D2E/DX2 ! ! D41 D(8,7,10,12) -45.5281 estimate D2E/DX2 ! ! D42 D(8,7,10,13) -166.7043 estimate D2E/DX2 ! ! D43 D(9,7,10,11) -44.9798 estimate D2E/DX2 ! ! D44 D(9,7,10,12) -161.4638 estimate D2E/DX2 ! ! D45 D(9,7,10,13) 77.3601 estimate D2E/DX2 ! ! D46 D(7,10,13,14) -177.8134 estimate D2E/DX2 ! ! D47 D(7,10,13,15) -60.875 estimate D2E/DX2 ! ! D48 D(7,10,13,16) 60.0899 estimate D2E/DX2 ! ! D49 D(11,10,13,14) -55.6962 estimate D2E/DX2 ! ! D50 D(11,10,13,15) 61.2422 estimate D2E/DX2 ! ! D51 D(11,10,13,16) -177.7929 estimate D2E/DX2 ! ! D52 D(12,10,13,14) 60.9942 estimate D2E/DX2 ! ! D53 D(12,10,13,15) 177.9325 estimate D2E/DX2 ! ! D54 D(12,10,13,16) -61.1026 estimate D2E/DX2 ! ! D55 D(10,13,16,3) -45.5713 estimate D2E/DX2 ! ! D56 D(10,13,16,17) 75.6778 estimate D2E/DX2 ! ! D57 D(10,13,16,18) -168.3432 estimate D2E/DX2 ! ! D58 D(14,13,16,3) -167.765 estimate D2E/DX2 ! ! D59 D(14,13,16,17) -46.5159 estimate D2E/DX2 ! ! D60 D(14,13,16,18) 69.4631 estimate D2E/DX2 ! ! D61 D(15,13,16,3) 75.4474 estimate D2E/DX2 ! ! D62 D(15,13,16,17) -163.3036 estimate D2E/DX2 ! ! D63 D(15,13,16,18) -47.3245 estimate D2E/DX2 ! ! D64 D(2,19,22,23) 130.5905 estimate D2E/DX2 ! ! D65 D(2,19,22,24) -114.0898 estimate D2E/DX2 ! ! D66 D(2,19,22,25) 7.9268 estimate D2E/DX2 ! ! D67 D(20,19,22,23) -108.2516 estimate D2E/DX2 ! ! D68 D(20,19,22,24) 7.0681 estimate D2E/DX2 ! ! D69 D(20,19,22,25) 129.0847 estimate D2E/DX2 ! ! D70 D(21,19,22,23) 9.4695 estimate D2E/DX2 ! ! D71 D(21,19,22,24) 124.7892 estimate D2E/DX2 ! ! D72 D(21,19,22,25) -113.1942 estimate D2E/DX2 ! ! D73 D(19,22,25,26) 80.5245 estimate D2E/DX2 ! ! D74 D(19,22,25,27) -163.7064 estimate D2E/DX2 ! ! D75 D(19,22,25,28) -40.4802 estimate D2E/DX2 ! ! D76 D(23,22,25,26) -42.448 estimate D2E/DX2 ! ! D77 D(23,22,25,27) 73.3211 estimate D2E/DX2 ! ! D78 D(23,22,25,28) -163.4527 estimate D2E/DX2 ! ! D79 D(24,22,25,26) -157.8114 estimate D2E/DX2 ! ! D80 D(24,22,25,27) -42.0423 estimate D2E/DX2 ! ! D81 D(24,22,25,28) 81.1839 estimate D2E/DX2 ! ! D82 D(22,25,28,5) 10.6519 estimate D2E/DX2 ! ! D83 D(22,25,28,29) 132.1347 estimate D2E/DX2 ! ! D84 D(22,25,28,30) -109.3456 estimate D2E/DX2 ! ! D85 D(26,25,28,5) -110.8581 estimate D2E/DX2 ! ! D86 D(26,25,28,29) 10.6247 estimate D2E/DX2 ! ! D87 D(26,25,28,30) 129.1444 estimate D2E/DX2 ! ! D88 D(27,25,28,5) 133.6078 estimate D2E/DX2 ! ! D89 D(27,25,28,29) -104.9094 estimate D2E/DX2 ! ! D90 D(27,25,28,30) 13.6103 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 180 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508204 0.116450 0.432134 2 6 0 0.887128 0.152077 0.862232 3 6 0 -1.279694 -0.939667 0.764017 4 1 0 -0.882242 -1.764450 1.354780 5 6 0 1.691525 -0.958612 0.976981 6 1 0 2.525785 -0.988285 1.669269 7 6 0 -1.039388 1.276358 -0.371817 8 1 0 -0.685521 2.233898 0.063133 9 1 0 -0.599167 1.222446 -1.389727 10 6 0 -2.572001 1.293900 -0.465740 11 1 0 -2.893102 1.996668 -1.255671 12 1 0 -2.998002 1.676378 0.482210 13 6 0 -3.121432 -0.110136 -0.746462 14 1 0 -4.220666 -0.079949 -0.850920 15 1 0 -2.726699 -0.480582 -1.711939 16 6 0 -2.720718 -1.074113 0.380406 17 1 0 -3.347541 -0.886514 1.278360 18 1 0 -2.934712 -2.117910 0.075339 19 6 0 1.776518 1.344982 0.658535 20 1 0 2.392306 1.591178 1.539858 21 1 0 1.218467 2.259823 0.401635 22 6 0 2.701143 0.886183 -0.535421 23 1 0 2.709577 1.681725 -1.298982 24 1 0 3.731240 0.804529 -0.144935 25 6 0 2.340942 -0.459112 -1.244548 26 1 0 1.521932 -0.261240 -1.959444 27 1 0 3.215222 -0.783068 -1.831926 28 6 0 1.875612 -1.657876 -0.324322 29 1 0 0.959923 -2.112639 -0.737171 30 1 0 2.638956 -2.449287 -0.279851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460550 0.000000 3 C 1.349343 2.428306 0.000000 4 H 2.128136 2.654496 1.089604 0.000000 5 C 2.508271 1.376173 2.978902 2.723304 0.000000 6 H 3.457750 2.153353 3.911971 3.509414 1.084497 7 C 1.507939 2.549186 2.501726 3.500335 3.777861 8 H 2.156662 2.728693 3.303906 4.206404 4.083820 9 H 2.133232 2.902771 3.126734 4.066202 3.950391 10 C 2.540044 3.877221 2.858528 3.939934 5.033181 11 H 3.474427 4.709370 3.912070 5.000402 5.893829 12 H 2.938533 4.190721 3.142561 4.132447 5.401818 13 C 2.875655 4.327263 2.522235 3.487971 5.182154 14 H 3.932833 5.392429 3.463590 4.341397 6.250382 15 H 3.142486 4.481781 2.904297 3.801987 5.194180 16 C 2.513033 3.840866 1.497259 2.192251 4.453889 17 H 3.127918 4.379983 2.131517 2.618074 5.048585 18 H 3.317772 4.514255 2.145138 2.444286 4.853761 19 C 2.603940 1.501842 3.817221 4.149979 2.327053 20 H 3.437271 2.189920 4.526664 4.692244 2.703582 21 H 2.752521 2.182780 4.075398 4.638560 3.303503 22 C 3.439267 2.404786 4.568296 4.841422 2.590358 23 H 3.975043 3.214341 5.200187 5.640899 3.631503 24 H 4.333514 3.086916 5.383110 5.489355 2.920240 25 C 3.355617 2.631663 4.168246 4.341581 2.367791 26 H 3.159707 2.921586 3.965679 4.361625 3.022860 27 H 4.449607 3.681441 5.193045 5.282747 3.200379 28 C 3.066437 2.379273 3.414127 3.230557 1.488707 29 H 2.914019 2.773505 2.940291 2.809104 2.192108 30 H 4.122444 3.337716 4.327174 3.942062 2.167802 6 7 8 9 10 6 H 0.000000 7 C 4.690959 0.000000 8 H 4.824378 1.109633 0.000000 9 H 4.900012 1.110334 1.772370 0.000000 10 C 5.979469 1.535588 2.173042 2.179663 0.000000 11 H 6.843212 2.176304 2.582428 2.424774 1.104980 12 H 6.246740 2.173832 2.415372 3.076461 1.107418 13 C 6.204673 2.529354 3.476148 2.924275 1.533622 14 H 7.258859 3.491366 4.322804 3.886104 2.180349 15 H 6.267290 2.780249 3.832191 2.744179 2.173874 16 C 5.403178 2.986206 3.896874 3.592845 2.519041 17 H 5.887200 3.567726 4.277861 4.372638 2.897853 18 H 5.799456 3.913216 4.898698 4.331185 3.473438 19 C 2.650871 2.999277 2.684457 3.139151 4.491795 20 H 2.586154 3.940829 3.473734 4.203254 5.362382 21 H 3.723732 2.581345 1.934018 2.754800 4.006619 22 C 2.899144 3.764382 3.693792 3.425632 5.289342 23 H 3.996654 3.883130 3.699587 3.341700 5.360948 24 H 2.821106 4.799270 4.646952 4.525106 6.330343 25 C 2.967241 3.898737 4.256972 3.390126 5.274145 26 H 3.834563 3.383065 3.897356 2.650465 4.627083 27 H 3.574326 4.947207 5.282909 4.332111 6.298588 28 C 2.201246 4.136328 4.674979 3.944094 5.339873 29 H 3.083350 3.951712 4.715968 3.738901 4.914537 30 H 2.438525 5.236325 5.753434 5.019849 6.418729 11 12 13 14 15 11 H 0.000000 12 H 1.770260 0.000000 13 C 2.179461 2.171751 0.000000 14 H 2.497716 2.521275 1.104599 0.000000 15 H 2.524408 3.088749 1.106883 1.770254 0.000000 16 C 3.483699 2.766306 1.536117 2.180452 2.174907 17 H 3.865303 2.706372 2.180319 2.438591 3.080927 18 H 4.324705 3.816565 2.177470 2.581650 2.432792 19 C 5.088637 4.789254 5.299179 6.346267 5.406551 20 H 5.992908 5.493751 6.206693 7.227716 6.408634 21 H 4.440824 4.257407 5.076372 6.052074 5.247985 22 C 5.748697 5.842965 5.910970 6.996027 5.719590 23 H 5.611691 5.979058 6.125089 7.164672 5.865083 24 H 6.821791 6.814406 6.939565 8.032031 6.768455 25 C 5.781539 6.003860 5.496126 6.584330 5.089194 26 H 5.008590 5.490523 4.801561 5.851421 4.261483 27 H 6.735772 7.071651 6.464074 7.533205 5.950825 28 C 6.079781 5.959854 5.248252 6.319159 4.949017 29 H 5.656947 5.613262 4.546159 5.566262 4.147887 30 H 7.163966 7.026887 6.234695 7.279718 5.892107 16 17 18 19 20 16 C 0.000000 17 H 1.111045 0.000000 18 H 1.108319 1.770317 0.000000 19 C 5.114148 5.623143 5.876004 0.000000 20 H 5.881422 6.257250 6.654267 1.102968 0.000000 21 H 5.160694 5.613957 6.043171 1.101977 1.766504 22 C 5.837643 6.558874 6.415642 1.578277 2.213409 23 H 6.316889 7.065920 6.941468 2.194509 2.857949 24 H 6.740404 7.415830 7.281764 2.181420 2.291307 25 C 5.351552 6.237514 5.685617 2.682360 3.458214 26 H 4.912814 5.880996 5.239202 3.081976 4.053902 27 H 6.341491 7.263225 6.575800 3.577829 4.205135 28 C 4.686541 5.517691 4.848771 3.161168 3.781335 29 H 3.984298 4.911211 3.978490 3.817062 4.577646 30 H 5.572535 6.380316 5.594796 4.002605 4.438190 21 22 23 24 25 21 H 0.000000 22 C 2.227844 0.000000 23 H 2.334460 1.102716 0.000000 24 H 2.954767 1.104648 1.773441 0.000000 25 C 3.370827 1.562826 2.173025 2.176894 0.000000 26 H 3.467354 2.175996 2.371039 3.051122 1.104992 27 H 4.270247 2.175224 2.571947 2.373326 1.101965 28 C 4.038220 2.682965 3.577484 3.088523 1.581260 29 H 4.525721 3.473540 4.215936 4.067040 2.213322 30 H 4.965675 3.345825 4.255452 3.434910 2.231647 26 27 28 29 30 26 H 0.000000 27 H 1.776456 0.000000 28 C 2.179290 2.198343 0.000000 29 H 2.288555 2.837714 1.102606 0.000000 30 H 2.975958 2.348894 1.100456 1.772463 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506536 -0.010557 -0.469486 2 6 0 0.889450 -0.001725 -0.898844 3 6 0 -1.250783 1.106919 -0.603918 4 1 0 -0.830863 2.015291 -1.034920 5 6 0 1.720956 1.091216 -0.809782 6 1 0 2.558798 1.225669 -1.485115 7 6 0 -1.069204 -1.283822 0.110238 8 1 0 -0.736619 -2.154797 -0.491490 9 1 0 -0.632397 -1.426594 1.121009 10 6 0 -2.602201 -1.280466 0.199352 11 1 0 -2.943741 -2.106957 0.848384 12 1 0 -3.033045 -1.473751 -0.802341 13 6 0 -3.118808 0.062264 0.730565 14 1 0 -4.218910 0.040625 0.827756 15 1 0 -2.719592 0.241305 1.747306 16 6 0 -2.689851 1.204800 -0.202314 17 1 0 -3.316973 1.198941 -1.119432 18 1 0 -2.879935 2.180731 0.287377 19 6 0 1.748834 -1.233276 -0.915321 20 1 0 2.362456 -1.330299 -1.826689 21 1 0 1.167691 -2.165571 -0.828995 22 6 0 2.678887 -1.021917 0.342171 23 1 0 2.664660 -1.942916 0.948423 24 1 0 3.712404 -0.896013 -0.026932 25 6 0 2.348105 0.180578 1.283985 26 1 0 1.521342 -0.123705 1.950980 27 1 0 3.227302 0.370831 1.920492 28 6 0 1.916022 1.537659 0.596947 29 1 0 1.009737 1.932203 1.085540 30 1 0 2.698456 2.304973 0.697086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7785468 0.6225496 0.5554116 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.957214689990 -0.019949717387 -0.887200527030 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.680817692126 -0.003259201074 -1.698569650321 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.363636461413 2.091773139100 -1.141239800656 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 -1.570104030601 3.808348684970 -1.955715997235 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 14 - 17 3.252135060232 2.062098766907 -1.530265657492 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 18 - 18 4.835427824448 2.316178926350 -2.806460860392 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -2.020502415420 -2.426072554042 0.208320286934 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -1.392009078635 -4.071976720677 -0.928780634619 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 -1.195057386598 -2.695872499190 2.118400526883 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -4.917446638381 -2.419730814139 0.376720575328 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -5.562864300853 -3.981571970715 1.603213924849 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -5.731624341957 -2.784986470078 -1.516205554607 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -5.893692930927 0.117662495190 1.380568121311 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 -7.972583872420 0.076769236551 1.564232325953 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 -5.139283825731 0.456000563917 3.301929092945 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -5.083080820673 2.276741435467 -0.382317770375 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -6.268170479647 2.265670835873 -2.115419154917 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -5.442288869896 4.120984611509 0.543063730564 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 43 - 46 3.304816484875 -2.330553806201 -1.729705511328 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 47 - 47 4.464395195011 -2.513899914785 -3.451941254080 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 2.206616997900 -4.092336332434 -1.566573498055 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 49 - 52 5.062363450351 -1.931142677063 0.646609913690 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 53 - 53 5.035477281291 -3.671579328379 1.792259826239 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 54 - 54 7.015427705208 -1.693218983162 -0.050894066101 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C25 Shell 25 SP 6 bf 55 - 58 4.437274468230 0.341243756960 2.426379549316 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H26 Shell 26 S 6 bf 59 - 59 2.874919584792 -0.233768945654 3.686817090712 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 60 - 60 6.098717354579 0.700769427222 3.629203500506 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C28 Shell 28 SP 6 bf 61 - 64 3.620755942123 2.905753546301 1.128066414191 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H29 Shell 29 S 6 bf 65 - 65 1.908126694761 3.651334684029 2.051373685179 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 5.099342701558 4.355767974544 1.317301654770 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.1606064511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.670323994239E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09657 -1.06618 -0.96687 -0.95848 -0.93441 Alpha occ. eigenvalues -- -0.90119 -0.80400 -0.78164 -0.75751 -0.73297 Alpha occ. eigenvalues -- -0.66630 -0.63169 -0.59430 -0.57719 -0.55325 Alpha occ. eigenvalues -- -0.54854 -0.53788 -0.52763 -0.50788 -0.49686 Alpha occ. eigenvalues -- -0.47774 -0.47709 -0.46854 -0.46270 -0.44511 Alpha occ. eigenvalues -- -0.43571 -0.42647 -0.41597 -0.40999 -0.40594 Alpha occ. eigenvalues -- -0.39582 -0.35408 -0.28295 Alpha virt. eigenvalues -- 0.00771 0.07610 0.14191 0.14541 0.14952 Alpha virt. eigenvalues -- 0.15415 0.15570 0.16828 0.17257 0.17835 Alpha virt. eigenvalues -- 0.18261 0.18844 0.19753 0.20434 0.20690 Alpha virt. eigenvalues -- 0.21184 0.21444 0.21828 0.22395 0.22548 Alpha virt. eigenvalues -- 0.22754 0.23047 0.23203 0.23445 0.23703 Alpha virt. eigenvalues -- 0.23981 0.24057 0.24097 0.24169 0.24452 Alpha virt. eigenvalues -- 0.24578 0.25032 0.25248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09657 -1.06618 -0.96687 -0.95848 -0.93441 1 1 C 1S 0.28427 0.22753 -0.30514 0.29493 -0.07485 2 1PX 0.04474 -0.13600 -0.06647 0.01405 0.00701 3 1PY 0.00601 0.00149 0.08443 0.18920 0.10028 4 1PZ 0.00161 0.03005 0.01052 -0.05455 -0.04584 5 2 C 1S 0.38753 -0.10186 -0.25845 0.17169 0.07229 6 1PX 0.05662 -0.12013 0.08650 -0.10767 0.07194 7 1PY 0.01346 -0.01140 0.10027 0.15155 -0.09483 8 1PZ 0.06460 -0.00829 0.00123 0.02445 -0.04056 9 3 C 1S 0.17732 0.27470 0.00904 0.38449 0.17731 10 1PX 0.03288 -0.06426 -0.13651 0.07399 -0.10758 11 1PY -0.06101 -0.07545 0.08816 -0.03955 0.05898 12 1PZ 0.01621 0.04127 0.02230 -0.00649 0.00884 13 4 H 1S 0.06767 0.07839 0.01150 0.17912 0.08150 14 5 C 1S 0.32741 -0.16838 0.08151 0.19509 -0.10778 15 1PX -0.03593 -0.01284 0.07361 -0.07221 -0.01668 16 1PY -0.10125 0.04137 0.08735 0.00219 -0.08068 17 1PZ 0.07462 -0.04062 0.10211 0.03124 -0.10292 18 6 H 1S 0.11641 -0.06924 0.03871 0.05259 -0.02803 19 7 C 1S 0.19611 0.29193 -0.27508 -0.16759 -0.31421 20 1PX 0.01230 -0.07939 -0.07916 0.08839 0.04589 21 1PY 0.04558 0.05859 -0.02388 0.08444 0.01989 22 1PZ -0.01793 -0.00634 0.04182 -0.03687 -0.01095 23 8 H 1S 0.08741 0.09998 -0.14687 -0.09168 -0.13178 24 9 H 1S 0.08675 0.11053 -0.11668 -0.08254 -0.13802 25 10 C 1S 0.13592 0.35505 0.02093 -0.31269 -0.24003 26 1PX 0.03265 0.03729 -0.09962 -0.00400 -0.08651 27 1PY 0.02840 0.08087 0.06709 0.00775 0.06407 28 1PZ -0.00064 0.00872 0.02636 -0.02426 0.00370 29 11 H 1S 0.04905 0.13258 0.00719 -0.15243 -0.11933 30 12 H 1S 0.05599 0.14709 0.01167 -0.12896 -0.09654 31 13 C 1S 0.11926 0.36461 0.26320 -0.17440 0.10901 32 1PX 0.02942 0.06234 -0.01144 0.00648 -0.01637 33 1PY -0.00757 -0.01356 0.05723 0.10069 0.14078 34 1PZ -0.02384 -0.06521 -0.03045 -0.00959 -0.03137 35 14 H 1S 0.04119 0.13687 0.12422 -0.08430 0.05547 36 15 H 1S 0.05077 0.14994 0.10640 -0.07391 0.04176 37 16 C 1S 0.11483 0.33563 0.28878 0.12378 0.34892 38 1PX 0.02758 0.03626 -0.03464 0.10111 0.01008 39 1PY -0.03108 -0.07993 -0.01792 0.04727 0.02428 40 1PZ 0.00604 0.02625 0.03285 -0.05224 -0.00152 41 17 H 1S 0.04424 0.13400 0.12603 0.04808 0.15393 42 18 H 1S 0.04022 0.12322 0.13307 0.05757 0.16785 43 19 C 1S 0.30927 -0.14469 -0.23845 -0.22844 0.32988 44 1PX -0.01486 -0.02477 0.07574 -0.06330 0.04467 45 1PY 0.08774 -0.04412 -0.01158 0.04744 -0.00331 46 1PZ 0.05252 -0.02649 0.02093 -0.04921 0.01858 47 20 H 1S 0.11618 -0.06096 -0.09485 -0.10263 0.15566 48 21 H 1S 0.12042 -0.03657 -0.13428 -0.11446 0.13084 49 22 C 1S 0.28220 -0.17256 0.05359 -0.30955 0.23683 50 1PX -0.05824 0.02274 0.03746 0.00829 -0.02081 51 1PY 0.05383 -0.03390 0.07341 0.02539 -0.06708 52 1PZ -0.02776 0.01051 0.09313 0.01392 -0.08625 53 23 H 1S 0.10468 -0.06373 0.01899 -0.15019 0.11286 54 24 H 1S 0.11403 -0.07395 0.03186 -0.13849 0.10876 55 25 C 1S 0.27567 -0.17219 0.30431 -0.11619 -0.13008 56 1PX -0.02351 0.00451 0.00201 -0.03843 0.03427 57 1PY 0.00162 -0.00166 0.06647 0.09945 -0.12859 58 1PZ -0.07849 0.04430 -0.00778 0.00761 -0.01966 59 26 H 1S 0.11712 -0.06604 0.12304 -0.05046 -0.06265 60 27 H 1S 0.09925 -0.06661 0.14505 -0.05876 -0.06283 61 28 C 1S 0.27789 -0.16251 0.33103 0.14176 -0.32271 62 1PX -0.00867 -0.00924 0.03430 -0.04211 -0.00285 63 1PY -0.08868 0.04871 -0.03512 0.01812 0.00251 64 1PZ -0.04718 0.02195 0.02463 -0.05551 -0.00572 65 29 H 1S 0.11003 -0.05489 0.13400 0.07796 -0.14497 66 30 H 1S 0.09555 -0.06122 0.15268 0.05329 -0.14796 6 7 8 9 10 O O O O O Eigenvalues -- -0.90119 -0.80400 -0.78164 -0.75751 -0.73297 1 1 C 1S -0.21204 -0.15854 0.15842 0.09231 -0.13257 2 1PX 0.12558 -0.07734 0.17691 -0.06281 0.08159 3 1PY -0.02711 -0.19633 -0.16722 0.14842 0.04762 4 1PZ -0.02482 0.08093 0.01389 -0.04608 -0.07879 5 2 C 1S 0.25429 -0.15952 0.17110 -0.14104 0.17847 6 1PX 0.17681 0.09117 -0.15345 -0.10167 0.06103 7 1PY 0.07295 -0.14162 -0.13609 -0.17262 -0.09145 8 1PZ -0.03744 -0.01618 0.04824 -0.00466 -0.05359 9 3 C 1S -0.24530 -0.05929 -0.27531 0.16543 0.07121 10 1PX -0.02797 -0.21654 0.02894 0.13172 -0.07304 11 1PY 0.05761 0.09180 -0.07774 -0.05962 0.12015 12 1PZ -0.00394 0.03216 0.03486 -0.02148 -0.04961 13 4 H 1S -0.08803 -0.03548 -0.16731 0.07967 0.08363 14 5 C 1S 0.36067 -0.02292 -0.21213 -0.26696 -0.13302 15 1PX -0.02282 0.10546 -0.07433 0.02268 -0.08366 16 1PY -0.07526 0.09536 -0.04736 0.12617 -0.14143 17 1PZ -0.02989 0.07559 0.03220 0.12289 -0.06272 18 6 H 1S 0.16234 0.01595 -0.14839 -0.14764 -0.09232 19 7 C 1S -0.13501 0.28859 0.02372 -0.22344 -0.11991 20 1PX -0.06310 0.07916 0.20764 -0.04721 -0.11892 21 1PY -0.05241 -0.08382 0.07334 0.06779 -0.09257 22 1PZ 0.02691 0.00206 -0.02417 -0.03093 -0.01524 23 8 H 1S -0.05398 0.18855 0.02453 -0.11698 -0.02086 24 9 H 1S -0.05874 0.15149 0.04158 -0.13281 -0.08015 25 10 C 1S 0.15244 -0.16530 -0.29035 0.09020 0.23288 26 1PX -0.09409 0.16651 -0.02537 -0.12363 -0.06428 27 1PY 0.03277 -0.05433 0.13590 0.03869 -0.13188 28 1PZ 0.03765 -0.05311 0.05710 0.02632 -0.06245 29 11 H 1S 0.08388 -0.09917 -0.16663 0.05539 0.15609 30 12 H 1S 0.06697 -0.07666 -0.16803 0.04935 0.16906 31 13 C 1S 0.24913 -0.20900 0.29146 0.09726 -0.19314 32 1PX -0.03795 0.04498 -0.07880 -0.01833 0.01850 33 1PY -0.03958 0.15293 0.13463 -0.11734 -0.08112 34 1PZ 0.01209 -0.06484 0.07688 0.04343 -0.09900 35 14 H 1S 0.13456 -0.12544 0.18037 0.05864 -0.10359 36 15 H 1S 0.10660 -0.10305 0.16876 0.05085 -0.14615 37 16 C 1S -0.00439 0.29538 0.02720 -0.20584 0.09212 38 1PX -0.10605 -0.00404 -0.16989 0.07558 0.04030 39 1PY -0.04116 0.10738 -0.06096 -0.07720 0.08735 40 1PZ 0.06311 -0.05494 0.13931 0.01234 -0.11821 41 17 H 1S 0.00361 0.15703 0.00116 -0.12255 0.08746 42 18 H 1S 0.00378 0.17234 0.03389 -0.13685 0.05321 43 19 C 1S 0.11673 0.21123 0.01508 0.31518 0.12990 44 1PX -0.05445 -0.02140 -0.16299 0.01510 -0.14982 45 1PY 0.09124 -0.08745 0.01854 -0.16467 0.06613 46 1PZ -0.08457 -0.05614 -0.02515 -0.06275 -0.11730 47 20 H 1S 0.06901 0.11873 -0.03668 0.18728 0.06139 48 21 H 1S 0.01740 0.15645 0.04992 0.20744 0.06209 49 22 C 1S -0.28932 -0.14852 -0.18793 -0.07698 -0.29046 50 1PX -0.04228 -0.05105 -0.07325 -0.05048 -0.12659 51 1PY -0.01669 -0.03800 0.05953 -0.09174 0.12954 52 1PZ -0.13231 -0.10898 0.06388 -0.13635 0.04730 53 23 H 1S -0.16542 -0.08271 -0.09342 -0.03359 -0.18259 54 24 H 1S -0.13002 -0.07547 -0.13509 -0.04135 -0.20546 55 25 C 1S -0.34741 -0.11022 0.19094 -0.09183 0.29963 56 1PX -0.04680 -0.04304 -0.04335 -0.04691 -0.04580 57 1PY 0.08962 0.13591 0.04873 0.15486 0.05026 58 1PZ -0.04943 -0.01644 0.09788 0.00764 0.16188 59 26 H 1S -0.17107 -0.05576 0.13538 -0.04357 0.20456 60 27 H 1S -0.18741 -0.06209 0.10537 -0.04492 0.17731 61 28 C 1S 0.05277 0.25112 0.00221 0.29180 -0.12718 62 1PX -0.04093 0.02156 -0.00297 -0.00245 0.00933 63 1PY 0.03579 0.08304 -0.04428 0.13803 -0.12803 64 1PZ -0.14648 0.01432 0.14094 0.12883 0.15907 65 29 H 1S 0.00943 0.12101 0.02791 0.19839 -0.04761 66 30 H 1S 0.01433 0.15648 -0.01009 0.19569 -0.09891 11 12 13 14 15 O O O O O Eigenvalues -- -0.66630 -0.63169 -0.59430 -0.57719 -0.55325 1 1 C 1S 0.07201 -0.21274 0.04846 -0.00488 0.00250 2 1PX 0.28108 0.16270 0.13032 0.05101 -0.01176 3 1PY -0.06978 0.10610 -0.00697 -0.02509 0.12287 4 1PZ -0.08287 0.01015 -0.16379 -0.00477 -0.02253 5 2 C 1S 0.18652 0.04893 -0.01178 0.16810 0.04014 6 1PX -0.23045 0.01045 -0.20159 0.04358 -0.01931 7 1PY -0.01256 0.06561 -0.01319 -0.09770 0.30060 8 1PZ 0.10984 0.04665 -0.11999 -0.05878 -0.13986 9 3 C 1S -0.18438 0.16469 0.02551 0.00160 -0.10825 10 1PX -0.01289 0.07520 0.13705 -0.04168 0.08431 11 1PY 0.04128 0.35350 0.12482 0.04171 -0.12890 12 1PZ -0.04005 -0.05692 -0.15827 0.02033 0.04830 13 4 H 1S -0.06019 0.30167 0.15593 0.00383 -0.11144 14 5 C 1S -0.16220 -0.06173 0.09472 -0.20020 0.05544 15 1PX -0.17881 -0.16394 0.15457 -0.04549 -0.24820 16 1PY 0.00331 -0.04195 0.16077 -0.15815 -0.05598 17 1PZ 0.15714 0.07127 -0.17793 -0.02794 -0.17208 18 6 H 1S -0.22367 -0.14450 0.21830 -0.12357 -0.02527 19 7 C 1S -0.10157 0.09976 0.01633 0.02523 0.03106 20 1PX 0.00593 0.05386 0.12509 -0.05929 -0.12776 21 1PY -0.03944 -0.26028 -0.19271 0.03477 -0.03147 22 1PZ -0.08789 0.22494 -0.12222 0.08469 0.07299 23 8 H 1S 0.00075 0.11353 0.18851 -0.06878 -0.02583 24 9 H 1S -0.09306 0.21979 -0.01923 0.03580 0.03032 25 10 C 1S 0.13837 -0.05202 -0.03169 0.01794 0.00895 26 1PX -0.12258 0.04949 -0.12032 0.08266 0.14010 27 1PY -0.12254 -0.12090 -0.14154 -0.01467 -0.02202 28 1PZ -0.10954 0.23414 -0.03637 0.10764 -0.00564 29 11 H 1S 0.10654 0.11483 0.06759 0.04241 -0.01692 30 12 H 1S 0.17162 -0.15983 0.05690 -0.07807 -0.02739 31 13 C 1S -0.12363 0.07502 0.03355 -0.01485 -0.02635 32 1PX -0.07737 -0.04119 -0.25581 0.10776 0.08497 33 1PY 0.00000 -0.00944 0.01707 -0.00095 0.11289 34 1PZ -0.14801 0.27499 0.05660 0.09218 -0.03407 35 14 H 1S -0.01701 0.07909 0.19224 -0.07543 -0.07678 36 15 H 1S -0.15983 0.19100 -0.00931 0.07669 0.00021 37 16 C 1S 0.15922 -0.07757 -0.02508 0.01343 0.05033 38 1PX -0.18074 0.10286 -0.14904 0.07005 -0.12220 39 1PY 0.09832 0.18168 0.11502 0.06566 -0.01063 40 1PZ -0.08199 0.06981 -0.04597 0.04874 0.09883 41 17 H 1S 0.18178 -0.11084 0.07175 -0.04888 0.01519 42 18 H 1S 0.12612 0.07787 0.06141 0.05281 0.06318 43 19 C 1S -0.12697 -0.02757 -0.01750 -0.03377 -0.00394 44 1PX -0.05931 -0.03187 -0.06288 0.09205 0.20877 45 1PY 0.02521 -0.02154 -0.15634 0.32095 -0.14465 46 1PZ 0.16437 0.08620 -0.15368 -0.13341 -0.27411 47 20 H 1S -0.16906 -0.07221 0.06792 0.07415 0.24693 48 21 H 1S -0.04645 0.02434 0.11315 -0.25010 -0.01059 49 22 C 1S 0.17972 0.03371 -0.03432 0.03710 -0.03267 50 1PX 0.04254 -0.05880 0.18655 0.28796 0.20757 51 1PY -0.11356 -0.06816 -0.03185 0.21849 -0.22789 52 1PZ 0.02827 0.02882 0.08391 -0.18639 0.00535 53 23 H 1S 0.15336 0.06549 0.03261 -0.18605 0.11943 54 24 H 1S 0.09076 -0.03440 0.08499 0.26296 0.10249 55 25 C 1S -0.17473 -0.04212 0.02972 -0.03223 -0.02070 56 1PX -0.03747 -0.10669 0.26771 0.28753 -0.02617 57 1PY -0.02848 -0.04035 0.02357 0.17120 0.02810 58 1PZ -0.09939 0.00023 0.12190 -0.11377 0.31451 59 26 H 1S -0.09499 0.04489 -0.07624 -0.24188 0.13296 60 27 H 1S -0.13985 -0.08124 0.21228 0.12108 0.10720 61 28 C 1S 0.14636 0.01888 -0.03305 0.05274 -0.01367 62 1PX -0.11184 -0.14948 0.22380 0.19261 -0.24542 63 1PY 0.11317 0.00647 0.13983 0.07342 0.14522 64 1PZ 0.03971 0.04100 -0.05882 0.17634 0.18132 65 29 H 1S 0.15853 0.10626 -0.11804 -0.01353 0.22453 66 30 H 1S 0.07029 -0.05554 0.15577 0.16585 -0.04410 16 17 18 19 20 O O O O O Eigenvalues -- -0.54854 -0.53788 -0.52763 -0.50788 -0.49686 1 1 C 1S 0.06416 -0.17293 -0.01756 0.09849 -0.05301 2 1PX 0.11574 -0.03108 -0.02785 -0.15686 -0.08976 3 1PY -0.04966 -0.10229 0.03628 -0.03089 0.37217 4 1PZ 0.04698 -0.09587 -0.08217 0.03871 -0.10612 5 2 C 1S 0.09009 0.16148 -0.00419 -0.02621 0.03529 6 1PX -0.12059 0.13556 -0.00330 0.13236 0.09669 7 1PY -0.11748 -0.08125 0.00853 -0.15301 0.02364 8 1PZ -0.01197 -0.14292 0.00640 -0.08262 -0.02032 9 3 C 1S -0.07193 0.09840 -0.00078 0.01853 0.01076 10 1PX -0.11342 -0.16548 0.04236 0.08470 0.18663 11 1PY -0.02048 0.13114 -0.01303 -0.07500 -0.29005 12 1PZ 0.13700 -0.09489 0.08604 0.02070 -0.01289 13 4 H 1S -0.11722 0.11333 -0.02103 -0.01796 -0.12275 14 5 C 1S 0.05604 -0.02988 -0.00212 -0.05351 -0.06229 15 1PX 0.11713 -0.06582 -0.02893 0.19230 -0.02387 16 1PY 0.11376 -0.07786 -0.00087 -0.03830 -0.09696 17 1PZ -0.11047 -0.17420 0.07399 -0.28219 -0.02822 18 6 H 1S 0.14717 0.01301 -0.05150 0.20182 -0.05250 19 7 C 1S -0.11520 0.05412 -0.01787 0.01161 -0.00085 20 1PX -0.05954 -0.03227 -0.17493 0.04539 -0.18022 21 1PY 0.17824 -0.09103 -0.16136 0.09122 -0.26422 22 1PZ 0.14531 -0.15424 -0.37603 -0.07239 0.19116 23 8 H 1S -0.21126 0.13138 0.19635 -0.02764 0.04127 24 9 H 1S 0.00591 -0.07227 -0.28469 -0.03185 0.09970 25 10 C 1S 0.10066 -0.04752 0.01383 -0.01360 -0.03249 26 1PX 0.01684 0.06314 0.13258 -0.06237 0.19143 27 1PY -0.03183 0.24784 -0.13955 -0.20617 -0.15620 28 1PZ 0.22558 -0.16153 -0.28504 -0.03460 0.07435 29 11 H 1S 0.15767 -0.23984 -0.06943 0.10732 0.05989 30 12 H 1S -0.09624 0.03277 0.16560 0.05820 -0.09859 31 13 C 1S -0.07328 0.10215 0.01432 -0.04926 -0.00660 32 1PX 0.31673 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Eigenvalues -- 0.23203 0.23445 0.23703 0.23981 0.24057 1 1 C 1S -0.00147 -0.22971 0.04404 -0.00549 0.06216 2 1PX -0.05299 0.20164 -0.03672 -0.01165 0.00065 3 1PY 0.07354 -0.12030 0.02918 0.01186 -0.01580 4 1PZ -0.02885 0.01849 -0.01463 -0.02121 -0.00782 5 2 C 1S -0.07624 -0.26602 0.08025 0.08909 -0.00529 6 1PX -0.13575 -0.24957 0.06873 0.04942 0.04999 7 1PY 0.00535 -0.17468 0.05424 0.11816 0.02943 8 1PZ 0.04431 -0.04901 -0.00399 0.01094 -0.00132 9 3 C 1S -0.01841 0.27281 -0.06275 -0.10189 0.07097 10 1PX -0.01569 0.05200 -0.02030 -0.07947 0.00341 11 1PY 0.07801 -0.16000 0.01886 -0.11115 0.12311 12 1PZ -0.01090 0.00810 0.00691 0.05623 -0.02793 13 4 H 1S -0.04923 -0.10882 0.04103 0.19835 -0.15133 14 5 C 1S 0.09580 0.28465 -0.09847 -0.01271 -0.13539 15 1PX -0.02090 -0.16740 0.02640 0.15381 -0.09558 16 1PY -0.08875 -0.20167 0.08044 0.13750 -0.01913 17 1PZ -0.02855 0.07760 0.02597 0.00847 -0.00509 18 6 H 1S -0.04994 -0.03568 0.05169 -0.10957 0.17257 19 7 C 1S 0.22833 0.05547 0.05321 0.00203 0.02657 20 1PX 0.08763 -0.03114 0.02537 -0.00120 -0.02754 21 1PY -0.06137 0.08214 -0.03052 0.02351 -0.02885 22 1PZ 0.16076 -0.05392 0.06081 0.03425 0.06972 23 8 H 1S -0.08549 -0.02108 -0.01497 0.05396 0.00967 24 9 H 1S -0.29971 0.01804 -0.09512 -0.04064 -0.07802 25 10 C 1S -0.09618 0.01861 -0.03635 -0.10568 -0.16473 26 1PX -0.01710 -0.05703 0.00710 0.05153 0.05649 27 1PY 0.09385 -0.07099 0.03276 0.03647 0.06393 28 1PZ -0.10325 0.04102 -0.02557 0.06476 -0.01865 29 11 H 1S 0.17792 -0.08740 0.05838 0.06465 0.16454 30 12 H 1S -0.01002 -0.00952 0.01183 0.13533 0.11737 31 13 C 1S -0.00618 0.03253 -0.00331 -0.03773 0.14555 32 1PX 0.04285 0.03845 0.00043 -0.03472 -0.03133 33 1PY -0.01871 0.03767 -0.01490 -0.01622 -0.01134 34 1PZ 0.04924 -0.04465 0.01229 -0.10311 0.06367 35 14 H 1S 0.03629 0.00958 0.00188 -0.00638 -0.12275 36 15 H 1S -0.04449 -0.00784 -0.00362 0.11334 -0.13380 37 16 C 1S 0.00286 -0.18910 0.04762 -0.06841 -0.11629 38 1PX -0.01448 -0.00676 -0.00796 0.04205 0.02654 39 1PY -0.04424 0.01009 0.00872 0.02478 -0.06452 40 1PZ -0.01237 0.05618 -0.01136 0.05399 0.00192 41 17 H 1S -0.02019 0.15938 -0.04200 0.09529 0.08366 42 18 H 1S 0.03508 0.09251 -0.03359 0.00341 0.12455 43 19 C 1S 0.38565 0.04805 0.10392 0.18427 0.07199 44 1PX 0.00062 0.10318 0.07935 0.00021 0.02087 45 1PY -0.12854 0.18645 -0.08640 -0.11904 -0.04053 46 1PZ -0.16618 -0.01994 -0.00762 -0.07965 -0.01673 47 20 H 1S -0.36247 -0.09089 -0.12734 -0.16340 -0.07185 48 21 H 1S -0.30394 0.14421 -0.09482 -0.18499 -0.05979 49 22 C 1S 0.05951 -0.15814 -0.47918 0.11357 -0.07514 50 1PX 0.12613 -0.11944 -0.28773 0.01769 -0.05688 51 1PY 0.02778 -0.01925 0.15867 0.00444 0.05499 52 1PZ 0.02631 0.09758 -0.03639 0.12697 0.04613 53 23 H 1S -0.00682 0.03055 0.40828 -0.12225 0.05139 54 24 H 1S -0.11801 0.22393 0.49751 -0.04902 0.08880 55 25 C 1S 0.12243 -0.08652 0.11712 -0.30027 -0.32814 56 1PX -0.20492 -0.04481 0.14497 0.04303 0.05425 57 1PY -0.02304 0.01429 -0.04224 0.12304 -0.03617 58 1PZ 0.09980 -0.12411 0.03890 -0.17748 -0.20486 59 26 H 1S -0.26256 0.08021 -0.01992 0.32590 0.34161 60 27 H 1S 0.02668 0.13157 -0.19786 0.20523 0.26374 61 28 C 1S -0.00690 -0.18195 -0.07643 -0.28542 0.34820 62 1PX 0.17710 0.16999 -0.07634 -0.08436 -0.00787 63 1PY 0.08797 0.01483 -0.09245 -0.23841 0.11990 64 1PZ -0.05235 0.03311 -0.02017 -0.02074 0.08897 65 29 H 1S 0.14281 0.23000 0.02979 0.18139 -0.30196 66 30 H 1S -0.15668 -0.00173 0.15165 0.35634 -0.29319 61 62 63 64 65 V V V V V Eigenvalues -- 0.24097 0.24169 0.24452 0.24578 0.25032 1 1 C 1S 0.08686 0.00216 0.12661 -0.04797 0.11797 2 1PX -0.06163 0.07349 -0.14478 0.05062 0.08323 3 1PY 0.03674 0.01142 0.03907 0.01154 -0.01156 4 1PZ 0.02475 -0.00165 0.01273 -0.04060 -0.02817 5 2 C 1S 0.02498 -0.06413 0.08584 -0.01846 -0.02124 6 1PX 0.01049 -0.00006 0.02803 0.01130 0.20147 7 1PY -0.03009 0.01985 0.05071 0.03239 0.03429 8 1PZ -0.00495 -0.00635 0.02021 0.00118 -0.07167 9 3 C 1S 0.02091 -0.09149 0.07041 -0.13655 0.03925 10 1PX -0.03886 -0.14783 -0.03260 -0.07623 -0.04959 11 1PY 0.16519 -0.16641 0.31705 -0.23098 0.07313 12 1PZ -0.04630 0.07570 -0.08989 0.11804 -0.01400 13 4 H 1S -0.14719 0.26260 -0.30286 0.32250 -0.08011 14 5 C 1S 0.09385 -0.01936 -0.00161 -0.05539 -0.34986 15 1PX 0.08835 -0.03349 0.09897 -0.03481 -0.32950 16 1PY 0.03506 -0.05929 0.07190 -0.01144 0.02605 17 1PZ -0.02943 -0.02097 -0.04454 0.02963 0.29186 18 6 H 1S -0.15523 0.03857 -0.09538 0.08230 0.60441 19 7 C 1S -0.03993 -0.20344 -0.09437 -0.10505 -0.01167 20 1PX -0.06702 -0.09229 0.06369 0.03443 -0.03121 21 1PY -0.04419 0.12127 -0.02553 0.14950 -0.02388 22 1PZ -0.04940 -0.12201 0.04528 0.03085 0.01518 23 8 H 1S -0.03059 0.17958 0.06737 0.17881 0.00538 24 9 H 1S 0.08420 0.25689 0.00746 0.05822 0.00284 25 10 C 1S -0.28224 -0.08496 0.35078 0.23446 -0.02372 26 1PX 0.13690 0.08110 -0.10287 -0.04040 -0.00349 27 1PY 0.07702 0.00522 -0.09019 -0.17933 0.02143 28 1PZ 0.04776 0.18386 -0.07046 -0.13273 0.00226 29 11 H 1S 0.22955 -0.02678 -0.25257 -0.17904 0.02270 30 12 H 1S 0.26905 0.20599 -0.32458 -0.27635 0.01550 31 13 C 1S 0.32197 -0.14357 -0.13229 0.38356 -0.03258 32 1PX -0.10804 -0.04566 0.02423 -0.06905 0.01929 33 1PY -0.00012 0.00431 0.09953 0.09982 0.00049 34 1PZ 0.10213 -0.24453 -0.01945 0.20800 -0.01939 35 14 H 1S -0.29806 0.05114 0.10253 -0.28282 0.03244 36 15 H 1S -0.25891 0.27946 0.07466 -0.38224 0.02572 37 16 C 1S -0.24696 -0.25545 -0.28494 -0.07646 -0.07332 38 1PX 0.10589 0.09679 0.09016 0.05130 -0.01295 39 1PY -0.09901 -0.02166 -0.22937 0.05497 -0.03862 40 1PZ 0.01079 0.13705 0.06238 -0.10399 0.02892 41 17 H 1S 0.20494 0.28440 0.25252 0.01461 0.05343 42 18 H 1S 0.23648 0.12130 0.31323 0.05594 0.05481 43 19 C 1S -0.11022 0.13297 0.05656 0.10437 -0.04967 44 1PX -0.00616 -0.04958 -0.00164 -0.02669 -0.02804 45 1PY 0.03363 -0.07072 -0.07019 -0.06152 -0.03187 46 1PZ 0.03496 -0.01317 -0.02114 -0.02172 0.03064 47 20 H 1S 0.09730 -0.07055 -0.04736 -0.06641 0.04945 48 21 H 1S 0.08782 -0.17183 -0.08710 -0.13194 -0.00118 49 22 C 1S 0.02688 -0.05482 -0.00484 0.00185 0.05544 50 1PX 0.01055 0.02799 -0.00438 0.02164 0.03879 51 1PY -0.03014 0.03363 0.01713 0.01757 0.00695 52 1PZ -0.03701 -0.04188 0.00742 0.00664 -0.00738 53 23 H 1S -0.01825 0.07983 0.01144 0.01123 -0.02007 54 24 H 1S -0.02924 0.00332 0.00857 -0.01522 -0.07025 55 25 C 1S 0.15995 0.12910 -0.01867 0.00163 0.01850 56 1PX -0.00220 -0.04778 0.01689 -0.02212 -0.06686 57 1PY 0.01242 -0.05971 0.01054 -0.00058 0.02895 58 1PZ 0.09627 0.09045 -0.00582 0.00950 0.02694 59 26 H 1S -0.15044 -0.17341 0.02564 -0.02132 -0.06264 60 27 H 1S -0.14190 -0.07268 -0.00064 0.00952 0.01511 61 28 C 1S -0.15171 0.16823 -0.02099 0.00626 -0.18662 62 1PX -0.03233 0.01460 -0.05131 0.02305 0.18212 63 1PY -0.06015 0.11704 -0.04042 0.00496 -0.07726 64 1PZ -0.02438 0.01036 0.00132 -0.01717 -0.13032 65 29 H 1S 0.10631 -0.13171 -0.00907 0.01278 0.30120 66 30 H 1S 0.15468 -0.17481 0.06533 -0.02068 0.04354 66 V Eigenvalues -- 0.25248 1 1 C 1S 0.12180 2 1PX -0.00697 3 1PY 0.32447 4 1PZ -0.09105 5 2 C 1S -0.06182 6 1PX 0.04450 7 1PY -0.15250 8 1PZ -0.01723 9 3 C 1S -0.30368 10 1PX -0.25993 11 1PY -0.02934 12 1PZ 0.08379 13 4 H 1S 0.33132 14 5 C 1S 0.05814 15 1PX -0.06421 16 1PY -0.04641 17 1PZ 0.00260 18 6 H 1S 0.00100 19 7 C 1S 0.36304 20 1PX 0.13680 21 1PY -0.11493 22 1PZ 0.00795 23 8 H 1S -0.31995 24 9 H 1S -0.26696 25 10 C 1S 0.03214 26 1PX -0.09695 27 1PY -0.00603 28 1PZ 0.01815 29 11 H 1S -0.04413 30 12 H 1S -0.03292 31 13 C 1S -0.03305 32 1PX 0.02041 33 1PY 0.05796 34 1PZ -0.04471 35 14 H 1S 0.03367 36 15 H 1S 0.04164 37 16 C 1S -0.17883 38 1PX 0.07375 39 1PY -0.06029 40 1PZ 0.02671 41 17 H 1S 0.14759 42 18 H 1S 0.13337 43 19 C 1S -0.18890 44 1PX 0.03836 45 1PY 0.07797 46 1PZ 0.04242 47 20 H 1S 0.11820 48 21 H 1S 0.20514 49 22 C 1S -0.00075 50 1PX -0.03232 51 1PY -0.01870 52 1PZ -0.01836 53 23 H 1S -0.00893 54 24 H 1S 0.01521 55 25 C 1S -0.02750 56 1PX 0.02545 57 1PY -0.00604 58 1PZ -0.02697 59 26 H 1S 0.05312 60 27 H 1S 0.01293 61 28 C 1S 0.02809 62 1PX 0.00976 63 1PY 0.02357 64 1PZ 0.02846 65 29 H 1S -0.03183 66 30 H 1S -0.03500 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09166 2 1PX 0.00500 0.95140 3 1PY -0.01366 -0.00344 0.96065 4 1PZ 0.00519 0.02062 0.00906 0.98222 5 2 C 1S 0.28833 0.46301 -0.01082 -0.16177 1.10285 6 1PX -0.44206 -0.55501 0.01742 0.23674 -0.02643 7 1PY -0.01609 -0.01931 0.10126 0.00926 -0.00896 8 1PZ 0.17398 0.30499 0.03766 0.22038 -0.04034 9 3 C 1S 0.32823 -0.28358 0.41211 -0.04226 -0.02064 10 1PX 0.26707 -0.02940 0.39005 0.17028 -0.01551 11 1PY -0.43533 0.39977 -0.30591 0.27858 0.00472 12 1PZ 0.04943 0.13795 0.27734 0.79143 0.00131 13 4 H 1S -0.01341 0.02159 -0.00749 -0.00215 -0.01528 14 5 C 1S -0.01145 -0.01184 -0.00204 0.01099 0.30999 15 1PX 0.03209 0.02836 -0.00923 -0.02320 -0.35815 16 1PY -0.00155 0.00945 -0.00389 -0.00365 -0.34178 17 1PZ 0.00262 0.00201 0.00526 -0.00780 -0.08000 18 6 H 1S 0.04730 0.06699 0.00128 -0.00644 -0.01752 19 7 C 1S 0.23893 -0.16514 -0.35542 0.15680 -0.01901 20 1PX 0.16801 -0.00576 -0.22326 0.10981 -0.01618 21 1PY 0.41939 -0.24875 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41 17 H 1S 0.01555 0.01637 0.04767 0.09404 -0.00369 42 18 H 1S 0.03161 -0.03884 0.01130 -0.07436 -0.00478 43 19 C 1S -0.01436 -0.01822 0.00727 0.00889 0.23610 44 1PX 0.02903 0.03478 0.00267 -0.01434 -0.30126 45 1PY -0.01084 -0.02672 0.00191 0.01017 0.39571 46 1PZ -0.00519 -0.00527 -0.00359 -0.00571 -0.02616 47 20 H 1S 0.03597 0.05242 0.00108 0.00383 -0.00186 48 21 H 1S -0.01543 -0.01877 0.00087 0.00430 -0.00121 49 22 C 1S 0.00334 0.00127 -0.00226 -0.01508 -0.00136 50 1PX -0.00579 -0.00446 0.00192 0.01697 0.00434 51 1PY -0.00023 -0.00111 0.00135 0.00068 -0.00224 52 1PZ -0.00831 -0.00647 0.00294 0.02061 0.00648 53 23 H 1S -0.00128 -0.00143 0.00039 0.00392 0.02605 54 24 H 1S 0.00002 0.00141 0.00010 0.00288 0.01667 55 25 C 1S -0.00191 -0.00099 -0.00131 -0.00494 -0.01698 56 1PX 0.00277 0.00115 -0.00001 -0.00256 -0.00716 57 1PY -0.00244 -0.00365 -0.00064 0.00258 0.01450 58 1PZ -0.00346 -0.00498 0.00135 0.00280 0.01027 59 26 H 1S 0.00065 0.00115 0.00059 0.00485 0.00337 60 27 H 1S 0.00292 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0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.245684 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.877461 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872765 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.250364 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.869325 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.877364 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.227303 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.856917 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871797 Mulliken charges: 1 1 C 0.014072 2 C -0.013717 3 C -0.186658 4 H 0.145552 5 C -0.213101 6 H 0.138560 7 C -0.269831 8 H 0.136734 9 H 0.141954 10 C -0.245667 11 H 0.121838 12 H 0.133203 13 C -0.248279 14 H 0.122229 15 H 0.132284 16 C -0.251976 17 H 0.139581 18 H 0.132177 19 C -0.259872 20 H 0.142862 21 H 0.137035 22 C -0.245684 23 H 0.122539 24 H 0.127235 25 C -0.250364 26 H 0.130675 27 H 0.122636 28 C -0.227303 29 H 0.143083 30 H 0.128203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014072 2 C -0.013717 3 C -0.041106 5 C -0.074541 7 C 0.008857 10 C 0.009374 13 C 0.006234 16 C 0.019782 19 C 0.020026 22 C 0.004090 25 C 0.002946 28 C 0.043983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2700 Y= -0.8728 Z= 1.0452 Tot= 1.3882 N-N= 4.131606064511D+02 E-N=-7.424979031200D+02 KE=-4.349040386031D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096572 -1.161535 2 O -1.066180 -1.131144 3 O -0.966869 -1.029375 4 O -0.958479 -1.017592 5 O -0.934410 -0.999520 6 O -0.901188 -0.959226 7 O -0.803999 -0.855844 8 O -0.781642 -0.832468 9 O -0.757511 -0.813231 10 O -0.732966 -0.789992 11 O -0.666305 -0.721172 12 O -0.631687 -0.680794 13 O -0.594300 -0.633492 14 O -0.577186 -0.625189 15 O -0.553245 -0.580137 16 O -0.548540 -0.596566 17 O -0.537877 -0.580164 18 O -0.527630 -0.573562 19 O -0.507877 -0.546071 20 O -0.496862 -0.517154 21 O -0.477744 -0.526563 22 O -0.477087 -0.515474 23 O -0.468535 -0.483755 24 O -0.462699 -0.501895 25 O -0.445108 -0.508436 26 O -0.435711 -0.472853 27 O -0.426468 -0.455668 28 O -0.415969 -0.482822 29 O -0.409994 -0.470450 30 O -0.405936 -0.446087 31 O -0.395821 -0.448418 32 O -0.354078 -0.425741 33 O -0.282947 -0.362813 34 V 0.007711 -0.330749 35 V 0.076096 -0.290248 36 V 0.141910 -0.229170 37 V 0.145411 -0.234305 38 V 0.149520 -0.223354 39 V 0.154152 -0.215234 40 V 0.155695 -0.213657 41 V 0.168283 -0.224219 42 V 0.172568 -0.228503 43 V 0.178349 -0.230885 44 V 0.182609 -0.237354 45 V 0.188437 -0.217433 46 V 0.197529 -0.234340 47 V 0.204343 -0.260561 48 V 0.206898 -0.270711 49 V 0.211842 -0.255786 50 V 0.214445 -0.263312 51 V 0.218284 -0.253915 52 V 0.223948 -0.252089 53 V 0.225479 -0.249584 54 V 0.227541 -0.250516 55 V 0.230470 -0.238523 56 V 0.232033 -0.267978 57 V 0.234445 -0.235717 58 V 0.237026 -0.267260 59 V 0.239810 -0.259282 60 V 0.240570 -0.276969 61 V 0.240974 -0.272816 62 V 0.241693 -0.261236 63 V 0.244525 -0.254363 64 V 0.245782 -0.259630 65 V 0.250317 -0.250401 66 V 0.252476 -0.245673 Total kinetic energy from orbitals=-4.349040386031D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007989 -0.000041683 -0.000093849 2 6 -0.000015415 -0.000032275 -0.000049610 3 6 -0.000032389 -0.000013872 -0.000045105 4 1 -0.000003285 0.000000269 -0.000002210 5 6 0.000009067 -0.000001739 -0.000008475 6 1 -0.000004801 0.000002576 0.000000245 7 6 -0.000008460 -0.000068362 -0.000170517 8 1 -0.000006957 -0.000050011 -0.000049555 9 1 -0.000037561 -0.000017843 0.000028119 10 6 0.000026152 0.000037686 0.000073840 11 1 0.000003179 0.000001317 0.000020929 12 1 0.000029742 -0.000009984 -0.000015371 13 6 -0.000138834 0.000084528 0.000114367 14 1 0.000018900 0.000012575 0.000028233 15 1 -0.000037102 0.000019818 0.000031630 16 6 -0.000055975 0.000018143 0.000013307 17 1 0.000005452 -0.000005702 -0.000002631 18 1 -0.000005621 0.000007421 -0.000001808 19 6 -0.000044733 -0.000003011 -0.000002072 20 1 -0.000011723 0.000000777 -0.000001064 21 1 -0.000004971 -0.000003710 -0.000003954 22 6 0.000035891 0.000027884 0.000055840 23 1 0.000004207 0.000001538 0.000005110 24 1 -0.000003192 0.000005723 0.000008244 25 6 0.000132226 0.000015708 0.000037375 26 1 0.000019482 -0.000001249 0.000001911 27 1 0.000010164 0.000005699 0.000012609 28 6 0.000101950 0.000004216 0.000011568 29 1 0.000014860 0.000000260 -0.000001937 30 1 0.000007737 0.000003301 0.000004831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170517 RMS 0.000041366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395158 RMS 0.000092728 Search for a local minimum. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00323 0.00521 0.00522 0.00576 0.01217 Eigenvalues --- 0.01288 0.01290 0.01575 0.01717 0.01789 Eigenvalues --- 0.02451 0.02652 0.02921 0.03035 0.03618 Eigenvalues --- 0.04082 0.04200 0.04721 0.04864 0.04956 Eigenvalues --- 0.05111 0.05239 0.05272 0.05732 0.05917 Eigenvalues --- 0.06068 0.06765 0.07252 0.07418 0.07510 Eigenvalues --- 0.07912 0.07939 0.07957 0.08055 0.08980 Eigenvalues --- 0.09014 0.09465 0.09475 0.09512 0.10936 Eigenvalues --- 0.11839 0.12193 0.12528 0.13576 0.15999 Eigenvalues --- 0.16538 0.18676 0.19114 0.19487 0.22109 Eigenvalues --- 0.22550 0.23179 0.24543 0.24841 0.25000 Eigenvalues --- 0.26003 0.28004 0.28114 0.28297 0.31036 Eigenvalues --- 0.31239 0.32085 0.32490 0.32565 0.32639 Eigenvalues --- 0.32647 0.32779 0.32875 0.32932 0.33136 Eigenvalues --- 0.33137 0.33173 0.33179 0.33356 0.33383 Eigenvalues --- 0.33396 0.33464 0.33466 0.33632 0.34858 Eigenvalues --- 0.35456 0.36896 0.45798 0.53130 RFO step: Lambda=-6.34404376D-05 EMin= 3.22570581D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02197196 RMS(Int)= 0.00012641 Iteration 2 RMS(Cart)= 0.00022508 RMS(Int)= 0.00000627 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76004 0.00026 0.00000 0.00071 0.00071 2.76075 R2 2.54989 0.00010 0.00000 0.00011 0.00011 2.55000 R3 2.84959 0.00005 0.00000 -0.00015 -0.00015 2.84944 R4 2.60059 0.00012 0.00000 0.00024 0.00024 2.60083 R5 2.83807 0.00003 0.00000 0.00012 0.00012 2.83819 R6 2.05905 0.00000 0.00000 -0.00001 -0.00001 2.05904 R7 2.82941 0.00009 0.00000 0.00045 0.00045 2.82986 R8 2.04940 0.00000 0.00000 -0.00001 -0.00001 2.04939 R9 2.81325 0.00003 0.00000 -0.00007 -0.00007 2.81318 R10 2.09690 -0.00006 0.00000 -0.00020 -0.00020 2.09670 R11 2.09823 -0.00004 0.00000 -0.00012 -0.00012 2.09811 R12 2.90184 0.00001 0.00000 -0.00017 -0.00017 2.90167 R13 2.08811 -0.00002 0.00000 -0.00005 -0.00005 2.08806 R14 2.09272 -0.00003 0.00000 -0.00009 -0.00009 2.09263 R15 2.89813 -0.00008 0.00000 -0.00005 -0.00006 2.89807 R16 2.08739 -0.00002 0.00000 -0.00006 -0.00006 2.08733 R17 2.09171 -0.00005 0.00000 -0.00014 -0.00014 2.09156 R18 2.90284 -0.00005 0.00000 0.00009 0.00009 2.90293 R19 2.09957 -0.00001 0.00000 -0.00002 -0.00002 2.09955 R20 2.09442 -0.00001 0.00000 -0.00002 -0.00002 2.09440 R21 2.08431 -0.00001 0.00000 -0.00002 -0.00002 2.08429 R22 2.08243 0.00000 0.00000 0.00000 0.00000 2.08244 R23 2.98251 -0.00007 0.00000 -0.00008 -0.00008 2.98243 R24 2.08383 0.00000 0.00000 -0.00001 -0.00001 2.08382 R25 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 R26 2.95331 -0.00006 0.00000 -0.00011 -0.00011 2.95321 R27 2.08813 -0.00002 0.00000 -0.00005 -0.00005 2.08808 R28 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 R29 2.98815 0.00006 0.00000 0.00008 0.00008 2.98823 R30 2.08362 -0.00001 0.00000 -0.00004 -0.00004 2.08359 R31 2.07956 0.00000 0.00000 0.00001 0.00001 2.07957 A1 2.08620 0.00011 0.00000 0.00058 0.00055 2.08674 A2 2.06549 -0.00001 0.00000 0.00009 0.00006 2.06555 A3 2.13149 -0.00010 0.00000 -0.00072 -0.00074 2.13075 A4 2.16915 0.00040 0.00000 0.00370 0.00367 2.17283 A5 2.14741 -0.00011 0.00000 0.00091 0.00087 2.14828 A6 1.88202 -0.00022 0.00000 0.00040 0.00038 1.88240 A7 2.11444 -0.00001 0.00000 -0.00026 -0.00028 2.11417 A8 2.16222 0.00003 0.00000 0.00049 0.00049 2.16271 A9 2.00646 -0.00002 0.00000 -0.00032 -0.00033 2.00612 A10 2.12346 -0.00002 0.00000 -0.00091 -0.00091 2.12255 A11 1.95896 0.00016 0.00000 0.00122 0.00122 1.96019 A12 2.03758 -0.00016 0.00000 -0.00176 -0.00176 2.03582 A13 1.92032 0.00000 0.00000 -0.00062 -0.00062 1.91970 A14 1.88784 0.00000 0.00000 0.00088 0.00088 1.88872 A15 1.97466 0.00002 0.00000 -0.00039 -0.00039 1.97427 A16 1.84919 0.00000 0.00000 0.00009 0.00009 1.84928 A17 1.90965 -0.00012 0.00000 -0.00118 -0.00118 1.90847 A18 1.91791 0.00010 0.00000 0.00128 0.00128 1.91919 A19 1.91880 0.00000 0.00000 0.00005 0.00006 1.91886 A20 1.91296 -0.00007 0.00000 -0.00042 -0.00042 1.91254 A21 1.93724 0.00008 0.00000 0.00045 0.00044 1.93768 A22 1.85510 0.00001 0.00000 -0.00009 -0.00009 1.85501 A23 1.92548 -0.00003 0.00000 -0.00006 -0.00006 1.92542 A24 1.91247 -0.00001 0.00000 0.00004 0.00004 1.91252 A25 1.92710 0.00002 0.00000 -0.00011 -0.00011 1.92699 A26 1.91590 -0.00003 0.00000 -0.00033 -0.00033 1.91558 A27 1.92493 -0.00001 0.00000 0.00081 0.00081 1.92574 A28 1.85620 0.00000 0.00000 -0.00012 -0.00012 1.85608 A29 1.92423 0.00001 0.00000 -0.00014 -0.00014 1.92409 A30 1.91433 -0.00001 0.00000 -0.00016 -0.00016 1.91417 A31 1.96347 0.00004 0.00000 0.00143 0.00142 1.96490 A32 1.89732 -0.00005 0.00000 -0.00103 -0.00102 1.89630 A33 1.91869 0.00003 0.00000 0.00043 0.00043 1.91911 A34 1.91745 -0.00002 0.00000 -0.00112 -0.00111 1.91634 A35 1.91635 0.00000 0.00000 0.00045 0.00045 1.91680 A36 1.84684 0.00000 0.00000 -0.00029 -0.00029 1.84655 A37 1.98182 -0.00001 0.00000 -0.00074 -0.00074 1.98108 A38 1.97266 -0.00011 0.00000 0.00004 0.00004 1.97270 A39 1.79122 0.00019 0.00000 0.00153 0.00153 1.79275 A40 1.85845 0.00003 0.00000 -0.00027 -0.00027 1.85817 A41 1.92014 -0.00020 0.00000 -0.00120 -0.00119 1.91895 A42 1.94083 0.00009 0.00000 0.00065 0.00065 1.94148 A43 1.89503 0.00001 0.00000 0.00000 0.00000 1.89503 A44 1.87589 -0.00003 0.00000 -0.00037 -0.00037 1.87552 A45 2.04706 0.00003 0.00000 0.00060 0.00060 2.04767 A46 1.86603 0.00000 0.00000 -0.00013 -0.00013 1.86591 A47 1.88451 0.00003 0.00000 -0.00002 -0.00002 1.88449 A48 1.88777 -0.00004 0.00000 -0.00014 -0.00014 1.88763 A49 1.88625 0.00004 0.00000 -0.00021 -0.00021 1.88604 A50 1.88816 -0.00002 0.00000 -0.00006 -0.00006 1.88810 A51 2.04468 -0.00005 0.00000 0.00038 0.00037 2.04506 A52 1.87113 -0.00001 0.00000 -0.00005 -0.00005 1.87108 A53 1.86936 0.00001 0.00000 -0.00013 -0.00013 1.86923 A54 1.89738 0.00003 0.00000 0.00003 0.00003 1.89741 A55 1.76094 -0.00001 0.00000 0.00002 0.00002 1.76096 A56 2.00240 -0.00001 0.00000 0.00047 0.00047 2.00287 A57 1.96953 0.00002 0.00000 -0.00045 -0.00045 1.96908 A58 1.91683 0.00005 0.00000 0.00055 0.00056 1.91739 A59 1.94399 -0.00005 0.00000 -0.00061 -0.00061 1.94338 A60 1.86982 0.00000 0.00000 0.00000 0.00000 1.86982 D1 0.59435 0.00015 0.00000 0.00816 0.00816 0.60250 D2 -3.03059 0.00027 0.00000 0.02178 0.02179 -3.00879 D3 -2.55030 -0.00007 0.00000 -0.00646 -0.00647 -2.55677 D4 0.10795 0.00005 0.00000 0.00716 0.00716 0.11511 D5 0.00843 -0.00022 0.00000 -0.01170 -0.01170 -0.00328 D6 3.13691 -0.00035 0.00000 -0.02063 -0.02063 3.11628 D7 -3.13000 0.00001 0.00000 0.00349 0.00349 -3.12650 D8 -0.00151 -0.00012 0.00000 -0.00543 -0.00543 -0.00694 D9 -0.75231 0.00020 0.00000 0.02173 0.02173 -0.73058 D10 1.26013 0.00020 0.00000 0.02200 0.02200 1.28213 D11 -2.89416 0.00034 0.00000 0.02399 0.02399 -2.87017 D12 2.38614 -0.00003 0.00000 0.00671 0.00671 2.39286 D13 -1.88460 -0.00003 0.00000 0.00698 0.00698 -1.87762 D14 0.24430 0.00012 0.00000 0.00897 0.00897 0.25327 D15 -2.67009 0.00016 0.00000 0.01111 0.01112 -2.65898 D16 1.07486 0.00024 0.00000 0.01404 0.01404 1.08891 D17 0.89314 0.00006 0.00000 -0.00074 -0.00074 0.89240 D18 -1.64509 0.00014 0.00000 0.00219 0.00219 -1.64290 D19 2.38019 -0.00024 0.00000 -0.01567 -0.01566 2.36453 D20 0.26079 -0.00019 0.00000 -0.01477 -0.01477 0.24603 D21 -1.83120 -0.00036 0.00000 -0.01652 -0.01651 -1.84771 D22 -1.17660 0.00001 0.00000 -0.00317 -0.00318 -1.17978 D23 2.98718 0.00006 0.00000 -0.00228 -0.00228 2.98490 D24 0.89518 -0.00011 0.00000 -0.00402 -0.00402 0.89116 D25 0.28602 0.00002 0.00000 -0.00242 -0.00242 0.28360 D26 -1.84164 0.00006 0.00000 -0.00123 -0.00123 -1.84287 D27 2.42748 0.00007 0.00000 -0.00054 -0.00054 2.42694 D28 -2.86794 -0.00011 0.00000 -0.01085 -0.01085 -2.87879 D29 1.28759 -0.00007 0.00000 -0.00966 -0.00966 1.27793 D30 -0.72648 -0.00006 0.00000 -0.00897 -0.00897 -0.73545 D31 0.90713 0.00006 0.00000 0.00301 0.00302 0.91015 D32 -1.15172 0.00001 0.00000 0.00212 0.00212 -1.14959 D33 2.98312 0.00001 0.00000 0.00211 0.00211 2.98523 D34 -1.66308 0.00009 0.00000 0.00554 0.00554 -1.65754 D35 2.56126 0.00004 0.00000 0.00464 0.00464 2.56590 D36 0.41291 0.00004 0.00000 0.00463 0.00463 0.41755 D37 -2.89701 -0.00008 0.00000 -0.00534 -0.00534 -2.90235 D38 1.35315 -0.00006 0.00000 -0.00502 -0.00503 1.34812 D39 -0.76178 -0.00006 0.00000 -0.00509 -0.00509 -0.76686 D40 1.23841 0.00000 0.00000 -0.00340 -0.00340 1.23501 D41 -0.79461 0.00002 0.00000 -0.00308 -0.00309 -0.79770 D42 -2.90954 0.00002 0.00000 -0.00315 -0.00315 -2.91269 D43 -0.78505 0.00001 0.00000 -0.00356 -0.00356 -0.78860 D44 -2.81807 0.00003 0.00000 -0.00324 -0.00324 -2.82131 D45 1.35019 0.00003 0.00000 -0.00330 -0.00330 1.34688 D46 -3.10343 -0.00003 0.00000 -0.00225 -0.00225 -3.10568 D47 -1.06247 -0.00003 0.00000 -0.00266 -0.00266 -1.06513 D48 1.04877 -0.00006 0.00000 -0.00254 -0.00255 1.04622 D49 -0.97208 0.00001 0.00000 -0.00193 -0.00193 -0.97401 D50 1.06888 0.00001 0.00000 -0.00233 -0.00233 1.06655 D51 -3.10307 -0.00002 0.00000 -0.00222 -0.00222 -3.10529 D52 1.06455 0.00000 0.00000 -0.00205 -0.00205 1.06250 D53 3.10551 0.00000 0.00000 -0.00245 -0.00245 3.10306 D54 -1.06644 -0.00003 0.00000 -0.00234 -0.00234 -1.06878 D55 -0.79537 0.00010 0.00000 0.00625 0.00625 -0.78912 D56 1.32083 0.00004 0.00000 0.00512 0.00512 1.32595 D57 -2.93814 0.00003 0.00000 0.00439 0.00439 -2.93375 D58 -2.92805 0.00006 0.00000 0.00594 0.00594 -2.92211 D59 -0.81186 0.00000 0.00000 0.00481 0.00481 -0.80704 D60 1.21236 -0.00001 0.00000 0.00408 0.00408 1.21644 D61 1.31681 0.00005 0.00000 0.00626 0.00626 1.32307 D62 -2.85018 0.00000 0.00000 0.00513 0.00513 -2.84505 D63 -0.82597 -0.00001 0.00000 0.00440 0.00440 -0.82157 D64 2.27923 0.00000 0.00000 0.00170 0.00170 2.28094 D65 -1.99124 -0.00001 0.00000 0.00136 0.00136 -1.98988 D66 0.13835 -0.00007 0.00000 0.00130 0.00130 0.13964 D67 -1.88935 0.00000 0.00000 0.00112 0.00112 -1.88822 D68 0.12336 -0.00001 0.00000 0.00078 0.00078 0.12414 D69 2.25295 -0.00007 0.00000 0.00072 0.00072 2.25367 D70 0.16527 -0.00003 0.00000 0.00043 0.00043 0.16570 D71 2.17798 -0.00004 0.00000 0.00009 0.00009 2.17807 D72 -1.97561 -0.00010 0.00000 0.00002 0.00002 -1.97559 D73 1.40542 0.00005 0.00000 0.00272 0.00272 1.40814 D74 -2.85722 0.00006 0.00000 0.00252 0.00252 -2.85469 D75 -0.70651 0.00005 0.00000 0.00280 0.00279 -0.70372 D76 -0.74086 -0.00001 0.00000 0.00231 0.00231 -0.73855 D77 1.27969 0.00000 0.00000 0.00211 0.00211 1.28181 D78 -2.85279 -0.00001 0.00000 0.00238 0.00238 -2.85040 D79 -2.75433 -0.00001 0.00000 0.00254 0.00254 -2.75179 D80 -0.73378 0.00000 0.00000 0.00235 0.00235 -0.73143 D81 1.41693 -0.00001 0.00000 0.00262 0.00262 1.41954 D82 0.18591 0.00003 0.00000 -0.00402 -0.00402 0.18190 D83 2.30619 0.00003 0.00000 -0.00321 -0.00321 2.30297 D84 -1.90844 0.00003 0.00000 -0.00323 -0.00323 -1.91167 D85 -1.93484 0.00001 0.00000 -0.00389 -0.00389 -1.93873 D86 0.18544 0.00002 0.00000 -0.00309 -0.00309 0.18235 D87 2.25399 0.00002 0.00000 -0.00311 -0.00311 2.25089 D88 2.33190 0.00000 0.00000 -0.00379 -0.00379 2.32811 D89 -1.83101 0.00000 0.00000 -0.00299 -0.00299 -1.83400 D90 0.23754 0.00000 0.00000 -0.00300 -0.00300 0.23454 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.088978 0.001800 NO RMS Displacement 0.021922 0.001200 NO Predicted change in Energy=-3.191062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512736 0.105102 0.411166 2 6 0 0.881901 0.143325 0.844554 3 6 0 -1.287689 -0.945230 0.753420 4 1 0 -0.890595 -1.768876 1.346000 5 6 0 1.690497 -0.963590 0.967509 6 1 0 2.516482 -0.989022 1.669808 7 6 0 -1.045011 1.265137 -0.391733 8 1 0 -0.675903 2.221439 0.032884 9 1 0 -0.620871 1.202051 -1.415854 10 6 0 -2.578625 1.297429 -0.460565 11 1 0 -2.905865 2.002319 -1.246040 12 1 0 -2.984856 1.685477 0.493726 13 6 0 -3.146775 -0.101326 -0.729999 14 1 0 -4.247373 -0.060384 -0.814085 15 1 0 -2.773784 -0.475651 -1.702511 16 6 0 -2.734898 -1.069554 0.389238 17 1 0 -3.347232 -0.878452 1.296391 18 1 0 -2.960694 -2.111609 0.086762 19 6 0 1.767273 1.341411 0.653681 20 1 0 2.368145 1.590772 1.544347 21 1 0 1.207715 2.253145 0.389128 22 6 0 2.714112 0.889401 -0.525303 23 1 0 2.730663 1.685954 -1.287671 24 1 0 3.737971 0.813544 -0.117623 25 6 0 2.374441 -0.457119 -1.242072 26 1 0 1.568232 -0.262668 -1.972256 27 1 0 3.261387 -0.775976 -1.813019 28 6 0 1.897635 -1.659313 -0.332182 29 1 0 0.990522 -2.116606 -0.760818 30 1 0 2.663120 -2.447975 -0.276870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460924 0.000000 3 C 1.349402 2.429070 0.000000 4 H 2.128023 2.655127 1.089600 0.000000 5 C 2.511146 1.376302 2.985928 2.730160 0.000000 6 H 3.457954 2.152930 3.913234 3.510156 1.084491 7 C 1.507861 2.549482 2.501198 3.499828 3.781239 8 H 2.156062 2.721051 3.304731 4.206302 4.076492 9 H 2.133774 2.913532 3.124293 4.065340 3.963943 10 C 2.539579 3.874343 2.858286 3.938953 5.037560 11 H 3.474598 4.708887 3.912081 5.000190 5.901098 12 H 2.935265 4.177694 3.141407 4.128542 5.394530 13 C 2.878025 4.332355 2.523669 3.490106 5.198483 14 H 3.933973 5.394630 3.464066 4.341989 6.264835 15 H 3.149166 4.498300 2.908708 3.809495 5.224644 16 C 2.513623 3.841825 1.497497 2.192236 4.464274 17 H 3.128157 4.374214 2.130960 2.613500 5.049170 18 H 3.318364 4.519348 2.145650 2.447132 4.871061 19 C 2.604940 1.501907 3.817259 4.149391 2.327533 20 H 3.433771 2.189459 4.519070 4.684651 2.704942 21 H 2.752186 2.182867 4.073003 4.636287 3.303784 22 C 3.450311 2.406270 4.584257 4.854083 2.590338 23 H 3.988080 3.216211 5.218844 5.655580 3.631510 24 H 4.341661 3.087412 5.395300 5.498609 2.920251 25 C 3.374178 2.634809 4.198980 4.367984 2.367814 26 H 3.185339 2.927507 4.006430 4.396056 3.024642 27 H 4.468479 3.683716 5.225835 5.310764 3.199099 28 C 3.078248 2.380321 3.440165 3.256152 1.488668 29 H 2.927339 2.774221 2.975783 2.845734 2.192379 30 H 4.132512 3.338438 4.350704 3.965321 2.167458 6 7 8 9 10 6 H 0.000000 7 C 4.692059 0.000000 8 H 4.814344 1.109528 0.000000 9 H 4.915801 1.110269 1.772293 0.000000 10 C 5.977162 1.535498 2.172012 2.180476 0.000000 11 H 6.844862 2.176248 2.579998 2.427027 1.104955 12 H 6.229032 2.173412 2.414724 3.077112 1.107373 13 C 6.214463 2.529636 3.475980 2.923932 1.533592 14 H 7.265110 3.491491 4.321975 3.886822 2.180218 15 H 6.294680 2.781571 3.832361 2.744429 2.173552 16 C 5.405861 2.986037 3.898344 3.589938 2.519761 17 H 5.876632 3.570007 4.282729 4.372391 2.900363 18 H 5.810825 3.911676 4.898824 4.325848 3.473771 19 C 2.650424 3.001275 2.670009 3.163168 4.486682 20 H 2.587099 3.937521 3.456658 4.224702 5.345676 21 H 3.723528 2.580829 1.917272 2.776056 3.996466 22 C 2.895867 3.780215 3.684847 3.465969 5.308837 23 H 3.993501 3.903269 3.692601 3.388713 5.387355 24 H 2.817124 4.812067 4.635418 4.564630 6.344379 25 C 2.963468 3.921975 4.254971 3.428547 5.312443 26 H 3.832935 3.414862 3.902245 2.692055 4.681404 27 H 3.567963 4.973054 5.281487 4.375187 6.343019 28 C 2.200051 4.149111 4.670825 3.962906 5.366164 29 H 3.083494 3.964316 4.714400 3.746885 4.948192 30 H 2.437129 5.248869 5.748778 5.040295 6.444974 11 12 13 14 15 11 H 0.000000 12 H 1.770145 0.000000 13 C 2.179372 2.171724 0.000000 14 H 2.498194 2.520387 1.104565 0.000000 15 H 2.523123 3.088443 1.106807 1.770088 0.000000 16 C 3.484217 2.768320 1.536163 2.180365 2.174775 17 H 3.867506 2.710963 2.179532 2.435898 3.079692 18 H 4.324786 3.818909 2.177834 2.583524 2.431624 19 C 5.087628 4.767253 5.305085 6.347861 5.429047 20 H 5.980870 5.455950 6.200821 7.214817 6.422742 21 H 4.433760 4.232120 5.075191 6.046331 5.260572 22 C 5.774269 5.843834 5.947557 7.031910 5.776347 23 H 5.645553 5.986696 6.168439 7.208812 5.928201 24 H 6.843030 6.806645 6.972210 8.063159 6.824723 25 C 5.824987 6.027086 5.556314 6.647480 5.168807 26 H 5.067060 5.532354 4.878578 5.933257 4.355597 27 H 6.787885 7.098970 6.533959 7.608641 6.043649 28 C 6.108707 5.975656 5.294492 6.367883 5.010091 29 H 5.690590 5.642105 4.602122 5.627294 4.213018 30 H 7.194303 7.041227 6.282273 7.331037 5.956714 16 17 18 19 20 16 C 0.000000 17 H 1.111035 0.000000 18 H 1.108310 1.770110 0.000000 19 C 5.113925 5.612399 5.882041 0.000000 20 H 5.869638 6.230897 6.650465 1.102956 0.000000 21 H 5.156019 5.601568 6.043023 1.101977 1.766314 22 C 5.862218 6.571435 6.448573 1.578234 2.212480 23 H 6.346432 7.084797 6.978688 2.194466 2.856712 24 H 6.760251 7.420403 7.312345 2.181102 2.289683 25 C 5.398295 6.273663 5.741672 2.682767 3.458038 26 H 4.974399 5.935067 5.307476 3.083542 4.054823 27 H 6.394651 7.304298 6.641338 3.577753 4.203722 28 C 4.725317 5.547127 4.897289 3.161212 3.782299 29 H 4.037041 4.957947 4.041104 3.816022 4.577802 30 H 5.610912 6.408032 5.645586 4.003487 4.440193 21 22 23 24 25 21 H 0.000000 22 C 2.228276 0.000000 23 H 2.335109 1.102713 0.000000 24 H 2.954902 1.104647 1.773353 0.000000 25 C 3.371586 1.562769 2.172955 2.176737 0.000000 26 H 3.469211 2.175770 2.370027 3.050518 1.104966 27 H 4.271135 2.175133 2.572694 2.372356 1.101964 28 C 4.037772 2.683257 3.577388 3.089966 1.581301 29 H 4.523745 3.473083 4.214869 4.067917 2.213760 30 H 4.966114 3.346998 4.256248 3.437756 2.231246 26 27 28 29 30 26 H 0.000000 27 H 1.776405 0.000000 28 C 2.179211 2.198405 0.000000 29 H 2.288758 2.839233 1.102587 0.000000 30 H 2.974672 2.348033 1.100461 1.772454 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511670 -0.002133 -0.448124 2 6 0 0.882238 0.004294 -0.885476 3 6 0 -1.258581 1.112912 -0.588429 4 1 0 -0.839289 2.021195 -1.020219 5 6 0 1.719438 1.093691 -0.804749 6 1 0 2.546988 1.226900 -1.492890 7 6 0 -1.075165 -1.276223 0.128776 8 1 0 -0.730233 -2.147014 -0.466035 9 1 0 -0.651261 -1.414018 1.145642 10 6 0 -2.609215 -1.281128 0.195256 11 1 0 -2.955925 -2.110102 0.838311 12 1 0 -3.023749 -1.475951 -0.812951 13 6 0 -3.141400 0.058124 0.719746 14 1 0 -4.242830 0.030751 0.798274 15 1 0 -2.760480 0.236960 1.743435 16 6 0 -2.702697 1.205196 -0.203056 17 1 0 -3.318244 1.200493 -1.127977 18 1 0 -2.901938 2.179070 0.287072 19 6 0 1.735960 -1.230851 -0.921543 20 1 0 2.331673 -1.327095 -1.844785 21 1 0 1.152530 -2.161009 -0.827889 22 6 0 2.692198 -1.028548 0.317611 23 1 0 2.686827 -1.952179 0.919983 24 1 0 3.718365 -0.905222 -0.072284 25 6 0 2.386307 0.171005 1.271420 26 1 0 1.574102 -0.133918 1.955742 27 1 0 3.280250 0.356150 1.888601 28 6 0 1.942333 1.532247 0.600285 29 1 0 1.046647 1.925876 1.108715 30 1 0 2.728079 2.297594 0.688949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7889455 0.6174175 0.5505776 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.7385666803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Extension\IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001788 -0.001501 0.000637 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669972965141E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243048 0.000152327 0.000497543 2 6 -0.000414781 -0.000308228 -0.000227609 3 6 -0.000005741 0.000166448 0.000099403 4 1 0.000055264 -0.000096436 -0.000162806 5 6 -0.000115797 0.000147071 -0.000309699 6 1 0.000088031 0.000087634 0.000039036 7 6 0.000047289 -0.000142390 -0.000292854 8 1 0.000114629 0.000134011 -0.000083741 9 1 -0.000086627 -0.000070178 0.000059911 10 6 -0.000021424 -0.000014936 0.000035479 11 1 -0.000002078 0.000002298 -0.000005536 12 1 -0.000000572 -0.000009259 0.000016402 13 6 0.000020315 -0.000001055 0.000065435 14 1 -0.000004203 0.000009059 0.000029817 15 1 -0.000011410 -0.000003563 -0.000015217 16 6 0.000109119 0.000005365 -0.000156962 17 1 0.000020301 -0.000030511 0.000077732 18 1 0.000023734 0.000034348 -0.000053686 19 6 0.000197827 -0.000253510 0.000054089 20 1 -0.000004749 0.000049408 0.000072376 21 1 -0.000090294 -0.000020126 -0.000098887 22 6 -0.000051090 0.000015897 0.000081318 23 1 -0.000009587 0.000009045 -0.000000668 24 1 0.000019940 0.000002611 0.000002119 25 6 -0.000104238 0.000065456 0.000087929 26 1 0.000003423 0.000003415 -0.000002433 27 1 0.000008494 -0.000004277 0.000024489 28 6 0.000003376 0.000045739 0.000135782 29 1 -0.000029100 0.000075252 0.000040776 30 1 -0.000003098 -0.000050912 -0.000009537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497543 RMS 0.000119716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515332 RMS 0.000070890 Search for a local minimum. Step number 2 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.51D-05 DEPred=-3.19D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 7.12D-02 DXNew= 5.0454D-01 2.1371D-01 Trust test= 1.10D+00 RLast= 7.12D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00323 0.00374 0.00523 0.00573 0.01112 Eigenvalues --- 0.01276 0.01446 0.01606 0.01723 0.01823 Eigenvalues --- 0.02464 0.02658 0.02880 0.03152 0.03625 Eigenvalues --- 0.04093 0.04188 0.04721 0.04866 0.04973 Eigenvalues --- 0.05230 0.05238 0.05345 0.05733 0.05912 Eigenvalues --- 0.06069 0.06771 0.07264 0.07422 0.07512 Eigenvalues --- 0.07923 0.07947 0.07976 0.08060 0.08984 Eigenvalues --- 0.09020 0.09479 0.09506 0.09580 0.10946 Eigenvalues --- 0.11817 0.12196 0.12528 0.13635 0.15997 Eigenvalues --- 0.16495 0.18686 0.19126 0.19505 0.22171 Eigenvalues --- 0.22626 0.23214 0.24560 0.24791 0.25162 Eigenvalues --- 0.26011 0.28023 0.28108 0.28287 0.31040 Eigenvalues --- 0.31293 0.32139 0.32492 0.32563 0.32640 Eigenvalues --- 0.32777 0.32823 0.32881 0.32942 0.33136 Eigenvalues --- 0.33138 0.33174 0.33179 0.33367 0.33384 Eigenvalues --- 0.33396 0.33466 0.33471 0.33634 0.34859 Eigenvalues --- 0.35467 0.37980 0.46140 0.53284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.92851158D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12620 -0.12620 Iteration 1 RMS(Cart)= 0.01076446 RMS(Int)= 0.00004711 Iteration 2 RMS(Cart)= 0.00007035 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76075 -0.00052 0.00009 -0.00142 -0.00134 2.75941 R2 2.55000 -0.00018 0.00001 -0.00040 -0.00038 2.54962 R3 2.84944 0.00009 -0.00002 -0.00012 -0.00014 2.84930 R4 2.60083 -0.00028 0.00003 -0.00066 -0.00063 2.60020 R5 2.83819 -0.00012 0.00002 -0.00041 -0.00040 2.83780 R6 2.05904 0.00000 0.00000 0.00001 0.00001 2.05906 R7 2.82986 -0.00014 0.00006 -0.00011 -0.00005 2.82981 R8 2.04939 0.00009 0.00000 0.00028 0.00028 2.04967 R9 2.81318 -0.00023 -0.00001 -0.00093 -0.00094 2.81224 R10 2.09670 0.00012 -0.00003 0.00038 0.00035 2.09706 R11 2.09811 -0.00008 -0.00002 -0.00032 -0.00033 2.09777 R12 2.90167 0.00003 -0.00002 -0.00025 -0.00028 2.90139 R13 2.08806 0.00001 -0.00001 0.00001 0.00001 2.08807 R14 2.09263 0.00001 -0.00001 0.00002 0.00001 2.09264 R15 2.89807 -0.00004 -0.00001 -0.00004 -0.00005 2.89802 R16 2.08733 0.00000 -0.00001 -0.00001 -0.00001 2.08731 R17 2.09156 0.00001 -0.00002 0.00001 -0.00001 2.09155 R18 2.90293 -0.00009 0.00001 0.00008 0.00009 2.90302 R19 2.09955 0.00005 0.00000 0.00016 0.00016 2.09971 R20 2.09440 -0.00002 0.00000 -0.00008 -0.00008 2.09432 R21 2.08429 0.00007 0.00000 0.00022 0.00022 2.08450 R22 2.08244 0.00005 0.00000 0.00018 0.00018 2.08261 R23 2.98243 -0.00020 -0.00001 -0.00070 -0.00071 2.98172 R24 2.08382 0.00001 0.00000 0.00002 0.00002 2.08385 R25 2.08748 0.00002 0.00000 0.00006 0.00006 2.08754 R26 2.95321 -0.00008 -0.00001 -0.00021 -0.00022 2.95299 R27 2.08808 0.00000 -0.00001 -0.00001 -0.00002 2.08807 R28 2.08241 0.00000 0.00000 -0.00002 -0.00002 2.08239 R29 2.98823 -0.00006 0.00001 -0.00023 -0.00022 2.98801 R30 2.08359 -0.00002 0.00000 -0.00009 -0.00009 2.08350 R31 2.07957 0.00003 0.00000 0.00012 0.00012 2.07969 A1 2.08674 -0.00019 0.00007 -0.00041 -0.00033 2.08642 A2 2.06555 0.00013 0.00001 0.00091 0.00093 2.06648 A3 2.13075 0.00006 -0.00009 -0.00043 -0.00056 2.13019 A4 2.17283 0.00003 0.00046 0.00124 0.00170 2.17452 A5 2.14828 0.00003 0.00011 0.00053 0.00063 2.14891 A6 1.88240 -0.00004 0.00005 -0.00034 -0.00030 1.88211 A7 2.11417 0.00000 -0.00003 -0.00021 -0.00024 2.11393 A8 2.16271 0.00000 0.00006 0.00048 0.00052 2.16323 A9 2.00612 0.00000 -0.00004 -0.00022 -0.00025 2.00587 A10 2.12255 -0.00004 -0.00011 -0.00045 -0.00056 2.12199 A11 1.96019 0.00000 0.00015 -0.00034 -0.00018 1.96000 A12 2.03582 0.00006 -0.00022 0.00012 -0.00010 2.03572 A13 1.91970 0.00005 -0.00008 0.00091 0.00084 1.92054 A14 1.88872 0.00002 0.00011 0.00007 0.00020 1.88891 A15 1.97427 -0.00008 -0.00005 -0.00155 -0.00163 1.97264 A16 1.84928 -0.00003 0.00001 -0.00006 -0.00006 1.84922 A17 1.90847 0.00002 -0.00015 0.00064 0.00050 1.90897 A18 1.91919 0.00003 0.00016 0.00008 0.00025 1.91944 A19 1.91886 0.00003 0.00001 0.00003 0.00005 1.91891 A20 1.91254 -0.00001 -0.00005 0.00019 0.00014 1.91268 A21 1.93768 -0.00004 0.00006 -0.00062 -0.00059 1.93710 A22 1.85501 0.00000 -0.00001 0.00021 0.00019 1.85521 A23 1.92542 -0.00002 -0.00001 -0.00036 -0.00036 1.92506 A24 1.91252 0.00004 0.00001 0.00059 0.00060 1.91312 A25 1.92699 0.00000 -0.00001 -0.00010 -0.00010 1.92688 A26 1.91558 -0.00004 -0.00004 -0.00056 -0.00060 1.91498 A27 1.92574 0.00006 0.00010 0.00139 0.00148 1.92722 A28 1.85608 0.00001 -0.00001 -0.00017 -0.00018 1.85590 A29 1.92409 -0.00001 -0.00002 -0.00032 -0.00033 1.92375 A30 1.91417 -0.00002 -0.00002 -0.00032 -0.00034 1.91384 A31 1.96490 0.00003 0.00018 0.00181 0.00198 1.96687 A32 1.89630 -0.00008 -0.00013 -0.00130 -0.00142 1.89488 A33 1.91911 0.00003 0.00005 0.00001 0.00007 1.91919 A34 1.91634 0.00006 -0.00014 -0.00008 -0.00021 1.91612 A35 1.91680 -0.00005 0.00006 -0.00049 -0.00043 1.91637 A36 1.84655 0.00001 -0.00004 -0.00008 -0.00012 1.84643 A37 1.98108 0.00000 -0.00009 0.00033 0.00023 1.98132 A38 1.97270 -0.00006 0.00001 -0.00109 -0.00109 1.97161 A39 1.79275 0.00004 0.00019 0.00030 0.00049 1.79324 A40 1.85817 0.00003 -0.00003 0.00037 0.00033 1.85851 A41 1.91895 0.00004 -0.00015 0.00061 0.00045 1.91940 A42 1.94148 -0.00005 0.00008 -0.00050 -0.00042 1.94106 A43 1.89503 0.00002 0.00000 -0.00020 -0.00020 1.89483 A44 1.87552 0.00003 -0.00005 0.00031 0.00026 1.87578 A45 2.04767 -0.00010 0.00008 -0.00040 -0.00032 2.04735 A46 1.86591 -0.00001 -0.00002 0.00008 0.00006 1.86597 A47 1.88449 0.00002 0.00000 -0.00012 -0.00013 1.88436 A48 1.88763 0.00004 -0.00002 0.00038 0.00036 1.88799 A49 1.88604 0.00000 -0.00003 0.00007 0.00004 1.88608 A50 1.88810 -0.00001 -0.00001 -0.00014 -0.00015 1.88795 A51 2.04506 0.00001 0.00005 -0.00003 0.00001 2.04507 A52 1.87108 0.00001 -0.00001 0.00015 0.00014 1.87122 A53 1.86923 0.00000 -0.00002 0.00022 0.00020 1.86944 A54 1.89741 -0.00001 0.00000 -0.00023 -0.00023 1.89718 A55 1.76096 -0.00005 0.00000 -0.00096 -0.00096 1.75999 A56 2.00287 -0.00005 0.00006 -0.00056 -0.00050 2.00237 A57 1.96908 0.00005 -0.00006 0.00054 0.00049 1.96957 A58 1.91739 0.00004 0.00007 0.00023 0.00031 1.91769 A59 1.94338 0.00000 -0.00008 0.00030 0.00022 1.94361 A60 1.86982 0.00000 0.00000 0.00041 0.00041 1.87023 D1 0.60250 -0.00004 0.00103 -0.00009 0.00094 0.60344 D2 -3.00879 0.00000 0.00275 0.00383 0.00658 -3.00221 D3 -2.55677 0.00006 -0.00082 0.00455 0.00373 -2.55304 D4 0.11511 0.00010 0.00090 0.00847 0.00938 0.12449 D5 -0.00328 -0.00007 -0.00148 -0.00563 -0.00711 -0.01039 D6 3.11628 0.00002 -0.00260 -0.00252 -0.00513 3.11116 D7 -3.12650 -0.00018 0.00044 -0.01047 -0.01003 -3.13653 D8 -0.00694 -0.00009 -0.00069 -0.00736 -0.00805 -0.01499 D9 -0.73058 0.00003 0.00274 0.01066 0.01339 -0.71719 D10 1.28213 0.00004 0.00278 0.01111 0.01389 1.29602 D11 -2.87017 0.00003 0.00303 0.01025 0.01327 -2.85689 D12 2.39286 0.00013 0.00085 0.01542 0.01627 2.40912 D13 -1.87762 0.00014 0.00088 0.01588 0.01676 -1.86086 D14 0.25327 0.00013 0.00113 0.01502 0.01615 0.26942 D15 -2.65898 -0.00001 0.00140 0.00123 0.00264 -2.65634 D16 1.08891 -0.00006 0.00177 0.00226 0.00404 1.09295 D17 0.89240 -0.00005 -0.00009 -0.00232 -0.00241 0.88999 D18 -1.64290 -0.00010 0.00028 -0.00129 -0.00101 -1.64391 D19 2.36453 -0.00006 -0.00198 -0.00721 -0.00918 2.35535 D20 0.24603 -0.00005 -0.00186 -0.00711 -0.00897 0.23706 D21 -1.84771 0.00001 -0.00208 -0.00614 -0.00822 -1.85593 D22 -1.17978 -0.00002 -0.00040 -0.00351 -0.00391 -1.18369 D23 2.98490 -0.00001 -0.00029 -0.00341 -0.00370 2.98120 D24 0.89116 0.00005 -0.00051 -0.00244 -0.00295 0.88821 D25 0.28360 -0.00003 -0.00031 -0.00537 -0.00568 0.27791 D26 -1.84287 -0.00007 -0.00016 -0.00556 -0.00571 -1.84858 D27 2.42694 -0.00006 -0.00007 -0.00473 -0.00480 2.42213 D28 -2.87879 0.00006 -0.00137 -0.00243 -0.00381 -2.88260 D29 1.27793 0.00002 -0.00122 -0.00262 -0.00384 1.27409 D30 -0.73545 0.00003 -0.00113 -0.00179 -0.00293 -0.73838 D31 0.91015 0.00005 0.00038 0.00324 0.00362 0.91377 D32 -1.14959 0.00005 0.00027 0.00382 0.00409 -1.14551 D33 2.98523 0.00004 0.00027 0.00327 0.00354 2.98877 D34 -1.65754 0.00003 0.00070 0.00442 0.00512 -1.65242 D35 2.56590 0.00004 0.00059 0.00500 0.00559 2.57149 D36 0.41755 0.00003 0.00058 0.00445 0.00504 0.42258 D37 -2.90235 0.00000 -0.00067 -0.00925 -0.00992 -2.91227 D38 1.34812 -0.00001 -0.00063 -0.00963 -0.01027 1.33786 D39 -0.76686 -0.00003 -0.00064 -0.01009 -0.01073 -0.77759 D40 1.23501 -0.00002 -0.00043 -0.00981 -0.01024 1.22477 D41 -0.79770 -0.00003 -0.00039 -0.01020 -0.01059 -0.80829 D42 -2.91269 -0.00005 -0.00040 -0.01066 -0.01105 -2.92374 D43 -0.78860 -0.00002 -0.00045 -0.01015 -0.01060 -0.79920 D44 -2.82131 -0.00003 -0.00041 -0.01053 -0.01095 -2.83226 D45 1.34688 -0.00005 -0.00042 -0.01099 -0.01141 1.33547 D46 -3.10568 -0.00001 -0.00028 -0.00123 -0.00152 -3.10720 D47 -1.06513 -0.00002 -0.00034 -0.00183 -0.00217 -1.06729 D48 1.04622 -0.00003 -0.00032 -0.00170 -0.00203 1.04419 D49 -0.97401 -0.00001 -0.00024 -0.00185 -0.00210 -0.97611 D50 1.06655 -0.00001 -0.00029 -0.00245 -0.00274 1.06381 D51 -3.10529 -0.00003 -0.00028 -0.00232 -0.00260 -3.10790 D52 1.06250 0.00000 -0.00026 -0.00146 -0.00172 1.06079 D53 3.10306 0.00000 -0.00031 -0.00206 -0.00236 3.10070 D54 -1.06878 -0.00002 -0.00030 -0.00192 -0.00222 -1.07100 D55 -0.78912 0.00006 0.00079 0.00932 0.01011 -0.77900 D56 1.32595 0.00002 0.00065 0.00883 0.00948 1.33542 D57 -2.93375 0.00004 0.00055 0.00840 0.00895 -2.92480 D58 -2.92211 0.00003 0.00075 0.00872 0.00948 -2.91263 D59 -0.80704 -0.00001 0.00061 0.00823 0.00884 -0.79820 D60 1.21644 0.00001 0.00052 0.00780 0.00832 1.22476 D61 1.32307 0.00004 0.00079 0.00930 0.01009 1.33316 D62 -2.84505 0.00000 0.00065 0.00881 0.00946 -2.83560 D63 -0.82157 0.00002 0.00056 0.00838 0.00894 -0.81263 D64 2.28094 -0.00004 0.00021 0.00210 0.00231 2.28325 D65 -1.98988 -0.00003 0.00017 0.00225 0.00242 -1.98746 D66 0.13964 -0.00001 0.00016 0.00272 0.00288 0.14253 D67 -1.88822 0.00000 0.00014 0.00294 0.00308 -1.88514 D68 0.12414 0.00001 0.00010 0.00309 0.00319 0.12733 D69 2.25367 0.00003 0.00009 0.00356 0.00365 2.25732 D70 0.16570 0.00003 0.00005 0.00347 0.00352 0.16923 D71 2.17807 0.00004 0.00001 0.00362 0.00363 2.18170 D72 -1.97559 0.00005 0.00000 0.00409 0.00409 -1.97150 D73 1.40814 -0.00001 0.00034 -0.00061 -0.00027 1.40787 D74 -2.85469 0.00000 0.00032 -0.00048 -0.00016 -2.85485 D75 -0.70372 -0.00002 0.00035 -0.00093 -0.00058 -0.70430 D76 -0.73855 0.00002 0.00029 0.00004 0.00033 -0.73822 D77 1.28181 0.00002 0.00027 0.00018 0.00044 1.28225 D78 -2.85040 0.00000 0.00030 -0.00028 0.00002 -2.85038 D79 -2.75179 0.00000 0.00032 -0.00018 0.00014 -2.75165 D80 -0.73143 0.00000 0.00030 -0.00005 0.00025 -0.73118 D81 1.41954 -0.00001 0.00033 -0.00050 -0.00017 1.41937 D82 0.18190 0.00005 -0.00051 -0.00185 -0.00236 0.17954 D83 2.30297 -0.00002 -0.00041 -0.00292 -0.00332 2.29965 D84 -1.91167 0.00001 -0.00041 -0.00208 -0.00248 -1.91415 D85 -1.93873 0.00003 -0.00049 -0.00209 -0.00258 -1.94131 D86 0.18235 -0.00003 -0.00039 -0.00316 -0.00355 0.17880 D87 2.25089 0.00000 -0.00039 -0.00232 -0.00271 2.24818 D88 2.32811 0.00003 -0.00048 -0.00226 -0.00274 2.32537 D89 -1.83400 -0.00004 -0.00038 -0.00333 -0.00370 -1.83770 D90 0.23454 -0.00001 -0.00038 -0.00248 -0.00286 0.23168 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.050932 0.001800 NO RMS Displacement 0.010757 0.001200 NO Predicted change in Energy=-1.114940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514244 0.102427 0.404695 2 6 0 0.879504 0.141242 0.838509 3 6 0 -1.289284 -0.946794 0.749354 4 1 0 -0.890458 -1.771947 1.338678 5 6 0 1.689526 -0.963893 0.964339 6 1 0 2.513562 -0.986890 1.669237 7 6 0 -1.045899 1.258220 -0.404565 8 1 0 -0.665739 2.216572 0.005932 9 1 0 -0.633247 1.181436 -1.432246 10 6 0 -2.579804 1.299314 -0.456976 11 1 0 -2.911433 2.005888 -1.239094 12 1 0 -2.973717 1.689557 0.501580 13 6 0 -3.157955 -0.096329 -0.721075 14 1 0 -4.259257 -0.049818 -0.791911 15 1 0 -2.798658 -0.470530 -1.698770 16 6 0 -2.737977 -1.069689 0.390743 17 1 0 -3.345180 -0.883817 1.302521 18 1 0 -2.964902 -2.110257 0.084186 19 6 0 1.763608 1.340827 0.652892 20 1 0 2.357038 1.593039 1.547876 21 1 0 1.203067 2.250445 0.382798 22 6 0 2.719903 0.890521 -0.518584 23 1 0 2.741854 1.687832 -1.280039 24 1 0 3.740640 0.814834 -0.103026 25 6 0 2.386055 -0.455217 -1.239292 26 1 0 1.585505 -0.260198 -1.975510 27 1 0 3.277567 -0.773264 -1.803525 28 6 0 1.902866 -1.658475 -0.334390 29 1 0 0.997196 -2.113614 -0.768214 30 1 0 2.667050 -2.448270 -0.276111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460217 0.000000 3 C 1.349200 2.428046 0.000000 4 H 2.127708 2.653907 1.089606 0.000000 5 C 2.511342 1.375969 2.986606 2.729358 0.000000 6 H 3.457353 2.152425 3.912726 3.508979 1.084641 7 C 1.507785 2.549520 2.500571 3.499281 3.780772 8 H 2.156750 2.718080 3.308832 4.211293 4.071999 9 H 2.133723 2.920060 3.117552 4.057912 3.967534 10 C 2.538021 3.871204 2.857565 3.938389 5.036806 11 H 3.474438 4.707923 3.911985 5.000128 5.902841 12 H 2.928715 4.166306 3.138320 4.125858 5.385236 13 C 2.880290 4.334722 2.525349 3.491678 5.204936 14 H 3.934484 5.394593 3.464218 4.342113 6.269606 15 H 3.157751 4.510092 2.915194 3.815889 5.242075 16 C 2.513769 3.840965 1.497470 2.192047 4.465756 17 H 3.129372 4.371957 2.129946 2.610697 5.046686 18 H 3.317292 4.518596 2.145645 2.447758 4.873655 19 C 2.604581 1.501698 3.816105 4.147737 2.326847 20 H 3.431188 2.189527 4.514870 4.681146 2.706287 21 H 2.750203 2.181996 4.070444 4.634241 3.302544 22 C 3.454453 2.406282 4.588788 4.855190 2.588356 23 H 3.994247 3.216914 5.225874 5.658748 3.629913 24 H 4.343885 3.086473 5.397223 5.497000 2.917226 25 C 3.380147 2.634904 4.207669 4.372099 2.366409 26 H 3.194654 2.928872 4.020038 4.404499 3.024685 27 H 4.474472 3.683392 5.234828 5.314437 3.196762 28 C 3.080494 2.379484 3.445405 3.258020 1.488172 29 H 2.927628 2.771243 2.982025 2.849380 2.191557 30 H 4.134028 3.338153 4.354146 3.964949 2.167405 6 7 8 9 10 6 H 0.000000 7 C 4.691582 0.000000 8 H 4.810063 1.109715 0.000000 9 H 4.921711 1.110093 1.772264 0.000000 10 C 5.974101 1.535350 2.172392 2.180397 0.000000 11 H 6.844390 2.176158 2.576358 2.430465 1.104958 12 H 6.215868 2.173391 2.418713 3.078258 1.107378 13 C 6.218745 2.528984 3.476951 2.917636 1.533567 14 H 7.266803 3.490941 4.322782 3.882521 2.180115 15 H 6.311084 2.781314 3.830910 2.736610 2.173085 16 C 5.405558 2.985766 3.904069 3.580606 2.521075 17 H 5.871112 3.576193 4.298018 4.370218 2.906492 18 H 5.812737 3.907440 4.900380 4.309459 3.473663 19 C 2.648330 3.003060 2.662182 3.180899 4.483163 20 H 2.587520 3.937527 3.450155 4.241740 5.336489 21 H 3.721916 2.581144 1.906729 2.794497 3.989985 22 C 2.890296 3.785429 3.673705 3.487553 5.315807 23 H 3.988042 3.911278 3.680351 3.416271 5.398928 24 H 2.809421 4.816480 4.625248 4.586078 6.348859 25 C 2.959472 3.925678 4.242934 3.439775 5.324487 26 H 3.830607 3.420197 3.889550 2.701167 4.699768 27 H 3.562221 4.977588 5.269053 4.387843 6.357481 28 C 2.199659 4.148163 4.661496 3.962607 5.371953 29 H 3.083836 3.959261 4.702677 3.735858 4.953774 30 H 2.437944 5.247910 5.740016 5.040176 6.450316 11 12 13 14 15 11 H 0.000000 12 H 1.770280 0.000000 13 C 2.179090 2.172146 0.000000 14 H 2.498505 2.520151 1.104558 0.000000 15 H 2.521243 3.088391 1.106801 1.769955 0.000000 16 C 3.485057 2.771514 1.536213 2.180161 2.174566 17 H 3.872769 2.720614 2.179480 2.432640 3.078513 18 H 4.323954 3.822680 2.177527 2.586177 2.428019 19 C 5.087035 4.752552 5.308011 6.347933 5.442940 20 H 5.974483 5.433323 6.198166 7.207562 6.432748 21 H 4.429386 4.215949 5.073894 6.042197 5.267869 22 C 5.785770 5.839221 5.963564 7.047526 5.805155 23 H 5.662375 5.986812 6.188975 7.230024 5.960800 24 H 6.852688 6.798034 6.985901 8.075923 6.852808 25 C 5.841269 6.029747 5.579731 6.672681 5.205056 26 H 5.089195 5.542925 4.909263 5.967110 4.397921 27 H 6.807789 7.103347 6.560936 7.638747 6.084664 28 C 6.117477 5.974046 5.310530 6.385050 5.037567 29 H 5.698193 5.643105 4.619192 5.647133 4.239595 30 H 7.203217 7.038797 6.297643 7.347949 5.984095 16 17 18 19 20 16 C 0.000000 17 H 1.111118 0.000000 18 H 1.108267 1.770058 0.000000 19 C 5.113078 5.609881 5.881514 0.000000 20 H 5.864150 6.221761 6.646792 1.103072 0.000000 21 H 5.153171 5.599647 6.039608 1.102072 1.766703 22 C 5.870072 6.576468 6.456393 1.577857 2.212569 23 H 6.357985 7.094714 6.989539 2.193992 2.855551 24 H 6.765183 7.420904 7.318162 2.180994 2.290291 25 C 5.412051 6.284232 5.755302 2.682084 3.458974 26 H 4.994689 5.953657 5.326469 3.082774 4.055120 27 H 6.410105 7.315772 6.657284 3.577071 4.204600 28 C 4.733910 5.551717 4.906575 3.160685 3.784382 29 H 4.047774 4.965538 4.052754 3.813147 4.577415 30 H 5.617784 6.409875 5.653579 4.004560 4.444684 21 22 23 24 25 21 H 0.000000 22 C 2.227706 0.000000 23 H 2.334401 1.102724 0.000000 24 H 2.955720 1.104681 1.773431 0.000000 25 C 3.369161 1.562653 2.172765 2.176931 0.000000 26 H 3.465718 2.175695 2.369734 3.050655 1.104957 27 H 4.269236 2.174913 2.572551 2.372381 1.101956 28 C 4.035311 2.683069 3.577138 3.090016 1.581186 29 H 4.517989 3.472012 4.213880 4.067526 2.213849 30 H 4.965413 3.348001 4.256853 3.439534 2.231353 26 27 28 29 30 26 H 0.000000 27 H 1.776483 0.000000 28 C 2.179259 2.198126 0.000000 29 H 2.288847 2.840510 1.102540 0.000000 30 H 2.974114 2.347631 1.100523 1.772731 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513201 -0.000246 -0.441625 2 6 0 0.879517 0.006047 -0.880410 3 6 0 -1.260235 1.114353 -0.582872 4 1 0 -0.839393 2.023877 -1.010538 5 6 0 1.718231 1.094048 -0.802283 6 1 0 2.543330 1.226038 -1.493829 7 6 0 -1.075686 -1.271911 0.141380 8 1 0 -0.720229 -2.147036 -0.441092 9 1 0 -0.662255 -1.397680 1.163908 10 6 0 -2.610195 -1.282366 0.191095 11 1 0 -2.960973 -2.112888 0.829938 12 1 0 -3.013145 -1.477814 -0.821682 13 6 0 -3.152012 0.054580 0.711519 14 1 0 -4.254227 0.024211 0.776691 15 1 0 -2.784105 0.231615 1.740261 16 6 0 -2.705606 1.206016 -0.202191 17 1 0 -3.316490 1.208164 -1.130307 18 1 0 -2.905626 2.177217 0.292799 19 6 0 1.731823 -1.229588 -0.923735 20 1 0 2.319415 -1.326742 -1.852210 21 1 0 1.147454 -2.158721 -0.824806 22 6 0 2.698306 -1.029144 0.307267 23 1 0 2.698642 -1.954103 0.907642 24 1 0 3.721108 -0.904121 -0.090937 25 6 0 2.398926 0.167810 1.266203 26 1 0 1.592782 -0.139576 1.956549 27 1 0 3.297836 0.352592 1.876220 28 6 0 1.948252 1.530052 0.601871 29 1 0 1.054309 1.920113 1.115983 30 1 0 2.732845 2.296948 0.688098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7942611 0.6158964 0.5490919 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6578583003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Extension\IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000634 -0.000372 0.000058 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669818036097E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153339 0.000136507 0.000040937 2 6 -0.000345826 -0.000028118 0.000178918 3 6 -0.000151401 -0.000109439 -0.000077202 4 1 -0.000008943 -0.000031137 0.000034604 5 6 -0.000002304 -0.000082238 -0.000008311 6 1 0.000086729 0.000053120 0.000037604 7 6 -0.000009813 0.000064710 0.000008281 8 1 0.000082527 0.000085568 -0.000121297 9 1 -0.000026620 -0.000083719 0.000018027 10 6 -0.000077275 0.000016841 0.000019648 11 1 -0.000017324 0.000028134 0.000002431 12 1 0.000000374 -0.000040135 0.000006657 13 6 0.000101538 -0.000067609 0.000035446 14 1 -0.000019833 0.000012184 0.000034254 15 1 -0.000009084 -0.000023000 -0.000040414 16 6 0.000042881 0.000084513 -0.000048612 17 1 -0.000021823 -0.000021021 0.000058459 18 1 0.000031012 -0.000000500 -0.000059931 19 6 0.000285719 -0.000032861 0.000136672 20 1 -0.000029151 0.000044024 0.000009686 21 1 -0.000115154 0.000046460 -0.000079230 22 6 0.000006796 0.000100549 -0.000024410 23 1 0.000029726 0.000021936 -0.000020348 24 1 0.000009900 -0.000009303 -0.000017847 25 6 -0.000037462 0.000034345 -0.000085140 26 1 0.000005425 -0.000002546 -0.000000420 27 1 0.000016071 -0.000002261 -0.000011656 28 6 0.000088448 -0.000181503 0.000025091 29 1 -0.000036791 0.000025433 -0.000012264 30 1 -0.000031685 -0.000038933 -0.000039633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345826 RMS 0.000077874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155220 RMS 0.000040584 Search for a local minimum. Step number 3 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.55D-05 DEPred=-1.11D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 6.59D-02 DXNew= 5.0454D-01 1.9765D-01 Trust test= 1.39D+00 RLast= 6.59D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00186 0.00323 0.00525 0.00577 0.01111 Eigenvalues --- 0.01275 0.01474 0.01714 0.01766 0.01875 Eigenvalues --- 0.02499 0.02664 0.02968 0.03132 0.03645 Eigenvalues --- 0.04169 0.04230 0.04721 0.04868 0.04973 Eigenvalues --- 0.05232 0.05316 0.05358 0.05727 0.05914 Eigenvalues --- 0.06065 0.06777 0.07264 0.07435 0.07508 Eigenvalues --- 0.07919 0.07961 0.07974 0.08057 0.08983 Eigenvalues --- 0.09024 0.09493 0.09501 0.09546 0.10944 Eigenvalues --- 0.11786 0.12198 0.12529 0.13608 0.16003 Eigenvalues --- 0.16511 0.18683 0.19117 0.19514 0.22171 Eigenvalues --- 0.22641 0.23197 0.24655 0.24952 0.25142 Eigenvalues --- 0.26015 0.28049 0.28097 0.28281 0.31025 Eigenvalues --- 0.31714 0.32133 0.32491 0.32556 0.32664 Eigenvalues --- 0.32777 0.32873 0.32937 0.33123 0.33137 Eigenvalues --- 0.33160 0.33176 0.33206 0.33368 0.33387 Eigenvalues --- 0.33410 0.33466 0.33621 0.33737 0.34873 Eigenvalues --- 0.35464 0.38177 0.47108 0.53978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.16341765D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61041 -0.56605 -0.04436 Iteration 1 RMS(Cart)= 0.01090880 RMS(Int)= 0.00005865 Iteration 2 RMS(Cart)= 0.00008410 RMS(Int)= 0.00001062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75941 -0.00004 -0.00078 0.00029 -0.00049 2.75892 R2 2.54962 0.00013 -0.00023 0.00051 0.00028 2.54990 R3 2.84930 0.00011 -0.00009 0.00027 0.00017 2.84947 R4 2.60020 0.00015 -0.00037 0.00069 0.00032 2.60053 R5 2.83780 0.00016 -0.00024 0.00097 0.00073 2.83853 R6 2.05906 0.00004 0.00001 0.00017 0.00017 2.05923 R7 2.82981 -0.00011 -0.00001 -0.00010 -0.00010 2.82971 R8 2.04967 0.00009 0.00017 0.00032 0.00049 2.05017 R9 2.81224 0.00012 -0.00058 0.00081 0.00023 2.81247 R10 2.09706 0.00006 0.00021 0.00014 0.00035 2.09741 R11 2.09777 -0.00002 -0.00021 -0.00005 -0.00026 2.09751 R12 2.90139 0.00008 -0.00018 0.00012 -0.00007 2.90132 R13 2.08807 0.00002 0.00000 0.00009 0.00009 2.08816 R14 2.09264 -0.00001 0.00000 -0.00006 -0.00006 2.09258 R15 2.89802 0.00001 -0.00003 0.00002 -0.00001 2.89802 R16 2.08731 0.00002 -0.00001 0.00007 0.00006 2.08737 R17 2.09155 0.00004 -0.00001 0.00016 0.00014 2.09170 R18 2.90302 -0.00010 0.00006 -0.00027 -0.00020 2.90282 R19 2.09971 0.00006 0.00009 0.00023 0.00032 2.10003 R20 2.09432 0.00001 -0.00005 0.00007 0.00001 2.09433 R21 2.08450 0.00000 0.00013 -0.00004 0.00009 2.08459 R22 2.08261 0.00012 0.00011 0.00049 0.00060 2.08322 R23 2.98172 0.00007 -0.00044 0.00054 0.00010 2.98182 R24 2.08385 0.00003 0.00001 0.00013 0.00015 2.08399 R25 2.08754 0.00000 0.00004 0.00000 0.00004 2.08758 R26 2.95299 0.00010 -0.00014 0.00047 0.00034 2.95332 R27 2.08807 0.00000 -0.00001 -0.00003 -0.00004 2.08803 R28 2.08239 0.00002 -0.00001 0.00009 0.00008 2.08248 R29 2.98801 0.00014 -0.00013 0.00080 0.00066 2.98867 R30 2.08350 0.00002 -0.00006 0.00013 0.00007 2.08357 R31 2.07969 0.00000 0.00007 -0.00001 0.00006 2.07975 A1 2.08642 -0.00003 -0.00018 0.00027 0.00012 2.08653 A2 2.06648 0.00006 0.00057 0.00042 0.00102 2.06750 A3 2.13019 -0.00003 -0.00037 -0.00068 -0.00111 2.12908 A4 2.17452 0.00003 0.00120 -0.00003 0.00117 2.17569 A5 2.14891 -0.00002 0.00042 -0.00064 -0.00022 2.14869 A6 1.88211 -0.00002 -0.00016 -0.00024 -0.00041 1.88169 A7 2.11393 0.00002 -0.00016 0.00004 -0.00010 2.11383 A8 2.16323 0.00001 0.00034 0.00033 0.00062 2.16385 A9 2.00587 -0.00003 -0.00017 -0.00040 -0.00055 2.00532 A10 2.12199 -0.00002 -0.00038 -0.00041 -0.00079 2.12120 A11 1.96000 -0.00002 -0.00006 0.00019 0.00013 1.96013 A12 2.03572 0.00003 -0.00014 -0.00007 -0.00021 2.03551 A13 1.92054 0.00005 0.00049 0.00161 0.00212 1.92266 A14 1.88891 -0.00003 0.00016 -0.00102 -0.00084 1.88807 A15 1.97264 -0.00004 -0.00101 -0.00105 -0.00213 1.97051 A16 1.84922 -0.00003 -0.00003 -0.00033 -0.00037 1.84885 A17 1.90897 0.00003 0.00025 0.00112 0.00139 1.91036 A18 1.91944 0.00001 0.00021 -0.00030 -0.00008 1.91936 A19 1.91891 0.00002 0.00003 0.00041 0.00046 1.91937 A20 1.91268 0.00000 0.00007 0.00010 0.00018 1.91286 A21 1.93710 -0.00002 -0.00034 -0.00081 -0.00119 1.93590 A22 1.85521 0.00000 0.00011 0.00020 0.00030 1.85551 A23 1.92506 -0.00001 -0.00022 0.00021 0.00001 1.92507 A24 1.91312 0.00001 0.00037 -0.00007 0.00031 1.91343 A25 1.92688 -0.00002 -0.00007 -0.00036 -0.00042 1.92646 A26 1.91498 -0.00001 -0.00038 0.00030 -0.00007 1.91491 A27 1.92722 0.00005 0.00094 0.00026 0.00116 1.92838 A28 1.85590 0.00001 -0.00012 0.00005 -0.00007 1.85583 A29 1.92375 -0.00003 -0.00021 -0.00053 -0.00073 1.92303 A30 1.91384 -0.00001 -0.00021 0.00028 0.00007 1.91391 A31 1.96687 0.00003 0.00127 0.00078 0.00202 1.96889 A32 1.89488 -0.00002 -0.00091 -0.00019 -0.00109 1.89378 A33 1.91919 -0.00001 0.00006 -0.00034 -0.00026 1.91892 A34 1.91612 0.00002 -0.00018 -0.00002 -0.00019 1.91593 A35 1.91637 -0.00003 -0.00024 -0.00040 -0.00063 1.91574 A36 1.84643 0.00002 -0.00009 0.00012 0.00003 1.84646 A37 1.98132 0.00001 0.00011 0.00057 0.00068 1.98200 A38 1.97161 -0.00005 -0.00066 -0.00132 -0.00198 1.96963 A39 1.79324 0.00003 0.00037 0.00064 0.00101 1.79424 A40 1.85851 0.00001 0.00019 0.00005 0.00024 1.85875 A41 1.91940 0.00004 0.00022 0.00074 0.00097 1.92037 A42 1.94106 -0.00004 -0.00023 -0.00066 -0.00089 1.94017 A43 1.89483 0.00002 -0.00012 0.00035 0.00023 1.89506 A44 1.87578 0.00002 0.00014 0.00011 0.00025 1.87603 A45 2.04735 -0.00003 -0.00017 -0.00009 -0.00026 2.04709 A46 1.86597 -0.00001 0.00003 -0.00028 -0.00024 1.86573 A47 1.88436 0.00001 -0.00008 0.00015 0.00008 1.88443 A48 1.88799 0.00000 0.00021 -0.00029 -0.00007 1.88791 A49 1.88608 -0.00001 0.00002 -0.00003 -0.00001 1.88607 A50 1.88795 -0.00001 -0.00009 0.00001 -0.00009 1.88787 A51 2.04507 0.00004 0.00002 0.00003 0.00005 2.04512 A52 1.87122 0.00000 0.00008 -0.00008 0.00000 1.87123 A53 1.86944 -0.00001 0.00012 -0.00002 0.00010 1.86953 A54 1.89718 -0.00001 -0.00014 0.00008 -0.00005 1.89713 A55 1.75999 -0.00002 -0.00059 0.00000 -0.00059 1.75941 A56 2.00237 -0.00002 -0.00029 -0.00038 -0.00066 2.00171 A57 1.96957 0.00004 0.00028 0.00083 0.00110 1.97067 A58 1.91769 -0.00001 0.00021 -0.00048 -0.00027 1.91742 A59 1.94361 0.00001 0.00011 0.00025 0.00036 1.94397 A60 1.87023 -0.00001 0.00025 -0.00022 0.00003 1.87026 D1 0.60344 0.00003 0.00093 0.00367 0.00461 0.60805 D2 -3.00221 -0.00003 0.00498 0.00103 0.00601 -2.99620 D3 -2.55304 0.00007 0.00199 0.00483 0.00682 -2.54622 D4 0.12449 0.00001 0.00604 0.00218 0.00823 0.13272 D5 -0.01039 0.00002 -0.00486 0.00072 -0.00415 -0.01454 D6 3.11116 0.00002 -0.00404 -0.00160 -0.00566 3.10550 D7 -3.13653 -0.00003 -0.00597 -0.00049 -0.00646 3.14019 D8 -0.01499 -0.00002 -0.00515 -0.00281 -0.00797 -0.02296 D9 -0.71719 0.00004 0.00914 0.00833 0.01746 -0.69973 D10 1.29602 0.00002 0.00945 0.00822 0.01768 1.31369 D11 -2.85689 -0.00001 0.00917 0.00643 0.01559 -2.84130 D12 2.40912 0.00009 0.01023 0.00952 0.01974 2.42886 D13 -1.86086 0.00007 0.01054 0.00942 0.01996 -1.84090 D14 0.26942 0.00004 0.01025 0.00763 0.01787 0.28729 D15 -2.65634 -0.00005 0.00210 -0.00229 -0.00019 -2.65653 D16 1.09295 -0.00005 0.00309 -0.00181 0.00127 1.09422 D17 0.88999 0.00000 -0.00151 0.00012 -0.00139 0.88860 D18 -1.64391 0.00001 -0.00052 0.00060 0.00007 -1.64384 D19 2.35535 -0.00001 -0.00630 -0.00050 -0.00680 2.34855 D20 0.23706 0.00001 -0.00613 0.00002 -0.00611 0.23094 D21 -1.85593 0.00007 -0.00575 0.00107 -0.00468 -1.86061 D22 -1.18369 -0.00004 -0.00253 -0.00269 -0.00522 -1.18892 D23 2.98120 -0.00003 -0.00236 -0.00218 -0.00454 2.97666 D24 0.88821 0.00003 -0.00198 -0.00112 -0.00310 0.88511 D25 0.27791 -0.00001 -0.00358 -0.00317 -0.00675 0.27117 D26 -1.84858 -0.00003 -0.00354 -0.00352 -0.00706 -1.85563 D27 2.42213 -0.00003 -0.00296 -0.00338 -0.00634 2.41580 D28 -2.88260 0.00000 -0.00281 -0.00536 -0.00817 -2.89077 D29 1.27409 -0.00002 -0.00277 -0.00571 -0.00848 1.26561 D30 -0.73838 -0.00003 -0.00219 -0.00557 -0.00776 -0.74614 D31 0.91377 -0.00002 0.00234 0.00081 0.00316 0.91693 D32 -1.14551 0.00002 0.00259 0.00156 0.00415 -1.14136 D33 2.98877 0.00001 0.00225 0.00147 0.00373 2.99250 D34 -1.65242 0.00000 0.00337 0.00140 0.00477 -1.64765 D35 2.57149 0.00003 0.00362 0.00215 0.00576 2.57725 D36 0.42258 0.00003 0.00328 0.00206 0.00534 0.42792 D37 -2.91227 0.00002 -0.00629 -0.00642 -0.01270 -2.92497 D38 1.33786 0.00001 -0.00649 -0.00695 -0.01344 1.32442 D39 -0.77759 0.00000 -0.00678 -0.00641 -0.01318 -0.79077 D40 1.22477 -0.00004 -0.00640 -0.00858 -0.01498 1.20980 D41 -0.80829 -0.00005 -0.00660 -0.00912 -0.01572 -0.82400 D42 -2.92374 -0.00006 -0.00688 -0.00858 -0.01545 -2.93919 D43 -0.79920 -0.00003 -0.00663 -0.00865 -0.01529 -0.81449 D44 -2.83226 -0.00004 -0.00683 -0.00919 -0.01602 -2.84829 D45 1.33547 -0.00005 -0.00711 -0.00865 -0.01576 1.31971 D46 -3.10720 -0.00001 -0.00103 0.00016 -0.00088 -3.10808 D47 -1.06729 -0.00001 -0.00144 0.00019 -0.00126 -1.06855 D48 1.04419 0.00001 -0.00135 0.00090 -0.00047 1.04373 D49 -0.97611 0.00000 -0.00137 0.00028 -0.00110 -0.97720 D50 1.06381 -0.00001 -0.00178 0.00030 -0.00147 1.06233 D51 -3.10790 0.00001 -0.00169 0.00102 -0.00068 -3.10858 D52 1.06079 -0.00001 -0.00114 0.00060 -0.00054 1.06025 D53 3.10070 -0.00001 -0.00155 0.00063 -0.00092 3.09978 D54 -1.07100 0.00001 -0.00146 0.00134 -0.00013 -1.07113 D55 -0.77900 0.00000 0.00645 0.00385 0.01030 -0.76870 D56 1.33542 0.00000 0.00601 0.00412 0.01013 1.34556 D57 -2.92480 0.00001 0.00566 0.00403 0.00969 -2.91511 D58 -2.91263 0.00000 0.00605 0.00449 0.01054 -2.90209 D59 -0.79820 0.00001 0.00561 0.00476 0.01037 -0.78784 D60 1.22476 0.00002 0.00526 0.00467 0.00993 1.23469 D61 1.33316 0.00001 0.00644 0.00457 0.01101 1.34417 D62 -2.83560 0.00002 0.00600 0.00484 0.01084 -2.82476 D63 -0.81263 0.00003 0.00565 0.00475 0.01040 -0.80223 D64 2.28325 -0.00003 0.00149 0.00114 0.00263 2.28588 D65 -1.98746 -0.00003 0.00154 0.00105 0.00259 -1.98487 D66 0.14253 -0.00003 0.00182 0.00070 0.00252 0.14505 D67 -1.88514 0.00001 0.00193 0.00253 0.00446 -1.88068 D68 0.12733 0.00002 0.00198 0.00244 0.00443 0.13176 D69 2.25732 0.00002 0.00226 0.00209 0.00436 2.26168 D70 0.16923 0.00003 0.00217 0.00265 0.00482 0.17404 D71 2.18170 0.00004 0.00222 0.00256 0.00478 2.18648 D72 -1.97150 0.00004 0.00250 0.00221 0.00471 -1.96678 D73 1.40787 0.00000 -0.00004 0.00005 0.00001 1.40787 D74 -2.85485 -0.00001 0.00001 -0.00005 -0.00004 -2.85489 D75 -0.70430 -0.00001 -0.00023 0.00008 -0.00015 -0.70444 D76 -0.73822 0.00000 0.00031 -0.00048 -0.00018 -0.73840 D77 1.28225 -0.00001 0.00036 -0.00059 -0.00022 1.28203 D78 -2.85038 -0.00001 0.00012 -0.00045 -0.00033 -2.85071 D79 -2.75165 0.00001 0.00020 -0.00009 0.00011 -2.75154 D80 -0.73118 0.00000 0.00026 -0.00020 0.00006 -0.73112 D81 1.41937 0.00000 0.00001 -0.00006 -0.00005 1.41933 D82 0.17954 0.00002 -0.00162 -0.00058 -0.00220 0.17734 D83 2.29965 -0.00001 -0.00217 -0.00123 -0.00340 2.29625 D84 -1.91415 -0.00002 -0.00166 -0.00165 -0.00331 -1.91746 D85 -1.94131 0.00002 -0.00175 -0.00055 -0.00230 -1.94361 D86 0.17880 -0.00001 -0.00230 -0.00119 -0.00350 0.17530 D87 2.24818 -0.00002 -0.00179 -0.00162 -0.00341 2.24477 D88 2.32537 0.00003 -0.00184 -0.00048 -0.00232 2.32305 D89 -1.83770 -0.00001 -0.00239 -0.00113 -0.00352 -1.84123 D90 0.23168 -0.00002 -0.00188 -0.00155 -0.00343 0.22824 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.059415 0.001800 NO RMS Displacement 0.010907 0.001200 NO Predicted change in Energy=-6.883026D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515343 0.098977 0.399065 2 6 0 0.877326 0.138817 0.835368 3 6 0 -1.291701 -0.948689 0.746061 4 1 0 -0.893329 -1.773731 1.336016 5 6 0 1.689483 -0.964821 0.962411 6 1 0 2.512300 -0.985503 1.669204 7 6 0 -1.045534 1.249993 -0.418089 8 1 0 -0.652500 2.210869 -0.025509 9 1 0 -0.645651 1.155792 -1.449216 10 6 0 -2.579593 1.301138 -0.453209 11 1 0 -2.915871 2.010666 -1.230720 12 1 0 -2.960362 1.692112 0.510311 13 6 0 -3.168064 -0.090991 -0.713007 14 1 0 -4.269884 -0.038193 -0.770658 15 1 0 -2.822542 -0.464993 -1.695817 16 6 0 -2.741473 -1.069707 0.391419 17 1 0 -3.344821 -0.889498 1.307092 18 1 0 -2.969031 -2.108656 0.079855 19 6 0 1.760081 1.340465 0.653574 20 1 0 2.346830 1.596510 1.551927 21 1 0 1.197205 2.247465 0.378279 22 6 0 2.724475 0.892695 -0.512296 23 1 0 2.750887 1.691058 -1.272617 24 1 0 3.742651 0.817242 -0.090409 25 6 0 2.396276 -0.452550 -1.236895 26 1 0 1.600326 -0.257223 -1.977974 27 1 0 3.291704 -0.769107 -1.795825 28 6 0 1.908324 -1.657694 -0.336457 29 1 0 1.003759 -2.110635 -0.774956 30 1 0 2.671257 -2.448652 -0.276915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459957 0.000000 3 C 1.349348 2.428028 0.000000 4 H 2.127859 2.653998 1.089698 0.000000 5 C 2.512028 1.376139 2.989068 2.732185 0.000000 6 H 3.457741 2.152329 3.914584 3.511499 1.084901 7 C 1.507873 2.550148 2.500009 3.498994 3.780410 8 H 2.158510 2.715672 3.314620 4.217676 4.067663 9 H 2.133069 2.927971 3.108932 4.049811 3.970616 10 C 2.536275 3.868036 2.856332 3.936957 5.036225 11 H 3.474664 4.707534 3.911952 5.000047 5.905306 12 H 2.920372 4.152858 3.132705 4.119039 5.374453 13 C 2.882658 4.337678 2.526908 3.493498 5.212137 14 H 3.934926 5.394851 3.463959 4.341808 6.275048 15 H 3.166979 4.523329 2.922363 3.824483 5.260644 16 C 2.514265 3.841005 1.497416 2.191700 4.468825 17 H 3.131699 4.371095 2.129216 2.606246 5.046652 18 H 3.316040 4.518451 2.145412 2.449216 4.877399 19 C 2.604539 1.502086 3.816039 4.147834 2.326953 20 H 3.429829 2.190380 4.512911 4.680146 2.709253 21 H 2.747590 2.181203 4.067593 4.632235 3.301867 22 C 3.457888 2.407590 4.593890 4.859484 2.587728 23 H 3.999688 3.219206 5.233149 5.664807 3.629824 24 H 4.345803 3.086651 5.400268 5.499104 2.915421 25 C 3.384977 2.636512 4.216567 4.380284 2.366205 26 H 3.202070 2.931633 4.032656 4.415954 3.025642 27 H 4.479366 3.684661 5.244143 5.322800 3.195822 28 C 3.082378 2.379829 3.451767 3.264949 1.488295 29 H 2.927180 2.769325 2.988770 2.858085 2.191244 30 H 4.135430 3.339216 4.359060 3.970307 2.168309 6 7 8 9 10 6 H 0.000000 7 C 4.691739 0.000000 8 H 4.806745 1.109901 0.000000 9 H 4.927711 1.109956 1.772054 0.000000 10 C 5.971661 1.535313 2.173528 2.180204 0.000000 11 H 6.844825 2.176500 2.572055 2.435662 1.105005 12 H 6.201829 2.173468 2.425374 3.079817 1.107347 13 C 6.224276 2.527914 3.478402 2.908443 1.533564 14 H 7.269686 3.490008 4.324234 3.875707 2.179832 15 H 6.328889 2.780561 3.828740 2.725180 2.173089 16 C 5.407582 2.985384 3.911498 3.568368 2.522004 17 H 5.869089 3.583349 4.317024 4.366459 2.912580 18 H 5.816571 3.902347 4.902624 4.288680 3.473113 19 C 2.647162 3.004683 2.653168 3.200527 4.478759 20 H 2.589966 3.938168 3.444085 4.260989 5.327049 21 H 3.721295 2.580510 1.893618 2.815600 3.981345 22 C 2.886449 3.788074 3.657664 3.507818 5.320099 23 H 3.984371 3.916321 3.661765 3.442988 5.407170 24 H 2.803550 4.818855 4.611265 4.606318 6.351106 25 C 2.956842 3.926213 4.225670 3.447486 5.333746 26 H 3.829360 3.421333 3.870249 2.705663 4.714353 27 H 3.558191 4.978610 5.250812 4.396378 6.368725 28 C 2.199841 4.145671 4.649763 3.959385 5.376776 29 H 3.084726 3.952313 4.688311 3.720850 4.958238 30 H 2.439970 5.245421 5.729023 5.036684 6.454721 11 12 13 14 15 11 H 0.000000 12 H 1.770493 0.000000 13 C 2.179126 2.172351 0.000000 14 H 2.498566 2.519858 1.104590 0.000000 15 H 2.520696 3.088543 1.106877 1.769993 0.000000 16 C 3.485749 2.773030 1.536106 2.179561 2.174582 17 H 3.877556 2.728989 2.179371 2.428479 3.077409 18 H 4.323106 3.825076 2.176975 2.588901 2.424067 19 C 5.085692 4.735690 5.310671 6.347410 5.457082 20 H 5.967468 5.409287 6.196099 7.200525 6.443604 21 H 4.422934 4.196571 5.070981 6.036004 5.274245 22 C 5.794782 5.831138 5.977452 7.060762 5.832103 23 H 5.675919 5.983076 6.206677 7.248000 5.990890 24 H 6.860065 6.786505 6.997892 8.086732 6.879188 25 C 5.855456 6.028754 5.600630 6.695278 5.238971 26 H 5.108596 5.548996 4.936124 5.997079 4.436727 27 H 6.824989 7.103816 6.584902 7.665691 6.122621 28 C 6.126127 5.970120 5.325980 6.401685 5.064730 29 H 5.705817 5.641547 4.635397 5.666246 4.265760 30 H 7.211883 7.034258 6.312401 7.364342 6.010825 16 17 18 19 20 16 C 0.000000 17 H 1.111288 0.000000 18 H 1.108274 1.770219 0.000000 19 C 5.112889 5.608908 5.881335 0.000000 20 H 5.860572 6.215711 6.644820 1.103119 0.000000 21 H 5.149464 5.597609 6.035095 1.102390 1.767153 22 C 5.877440 6.582001 6.463340 1.577913 2.213366 23 H 6.368426 7.104352 6.998891 2.194271 2.854865 24 H 6.770273 7.422818 7.323698 2.181251 2.291908 25 C 5.424827 6.294679 5.767412 2.682074 3.461014 26 H 5.012522 5.970420 5.342424 3.082722 4.056327 27 H 6.424455 7.327076 6.671535 3.577111 4.206706 28 C 4.743010 5.557599 4.915819 3.160870 3.787892 29 H 4.058414 4.973555 4.063714 3.810881 4.578334 30 H 5.625460 6.413520 5.661779 4.006677 4.451207 21 22 23 24 25 21 H 0.000000 22 C 2.227349 0.000000 23 H 2.334304 1.102801 0.000000 24 H 2.957110 1.104701 1.773349 0.000000 25 C 3.366992 1.562831 2.173034 2.177046 0.000000 26 H 3.462354 2.175829 2.370046 3.050727 1.104937 27 H 4.267712 2.175036 2.572672 2.372404 1.102000 28 C 4.033213 2.683562 3.577772 3.090406 1.581537 29 H 4.512250 3.471288 4.213430 4.067259 2.213987 30 H 4.965443 3.350050 4.258516 3.442199 2.231950 26 27 28 29 30 26 H 0.000000 27 H 1.776503 0.000000 28 C 2.179625 2.198427 0.000000 29 H 2.288729 2.841929 1.102576 0.000000 30 H 2.973694 2.347959 1.100557 1.772808 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514302 0.002568 -0.435685 2 6 0 0.877116 0.009159 -0.877710 3 6 0 -1.262871 1.116245 -0.577485 4 1 0 -0.842769 2.026484 -1.004593 5 6 0 1.717849 1.095829 -0.799779 6 1 0 2.541349 1.227070 -1.493779 7 6 0 -1.074813 -1.266863 0.154275 8 1 0 -0.706730 -2.147224 -0.412611 9 1 0 -0.673228 -1.377357 1.183121 10 6 0 -2.609704 -1.284189 0.185791 11 1 0 -2.964835 -2.117639 0.818468 12 1 0 -2.999960 -1.478267 -0.832173 13 6 0 -3.161834 0.049524 0.703652 14 1 0 -4.264690 0.015245 0.755141 15 1 0 -2.807267 0.224236 1.737545 16 6 0 -2.709207 1.206105 -0.200269 17 1 0 -3.316499 1.215791 -1.130894 18 1 0 -2.909786 2.174021 0.300907 19 6 0 1.728132 -1.227597 -0.927428 20 1 0 2.308544 -1.326238 -1.860307 21 1 0 1.141633 -2.155280 -0.824046 22 6 0 2.703173 -1.030576 0.297433 23 1 0 2.708304 -1.957384 0.895069 24 1 0 3.723223 -0.903822 -0.107285 25 6 0 2.409726 0.163529 1.262028 26 1 0 1.608510 -0.146320 1.956961 27 1 0 3.312768 0.346904 1.866421 28 6 0 1.953903 1.527875 0.604727 29 1 0 1.061192 1.913998 1.124006 30 1 0 2.737235 2.296130 0.690756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7984025 0.6144710 0.5477845 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.5580596181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Extension\IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000929 -0.000309 -0.000031 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669739611503E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034424 -0.000055915 -0.000078617 2 6 0.000116031 -0.000086607 0.000125408 3 6 0.000000835 0.000030785 -0.000083035 4 1 -0.000018063 0.000041634 0.000078852 5 6 -0.000040093 0.000090521 -0.000127580 6 1 -0.000003526 0.000001714 -0.000019659 7 6 -0.000050213 0.000104806 0.000175016 8 1 0.000003420 -0.000052038 -0.000088030 9 1 0.000030064 -0.000035989 -0.000064087 10 6 -0.000024322 0.000063530 -0.000008057 11 1 0.000005810 0.000011611 0.000031780 12 1 0.000004321 -0.000026290 0.000005325 13 6 0.000061567 -0.000051028 -0.000035723 14 1 -0.000040464 0.000010969 -0.000006923 15 1 -0.000010586 -0.000003555 -0.000001323 16 6 0.000031857 0.000045131 0.000029823 17 1 -0.000014929 -0.000025041 0.000006662 18 1 0.000023950 -0.000038481 -0.000040265 19 6 0.000172996 -0.000058174 0.000062331 20 1 -0.000045120 -0.000033590 -0.000091326 21 1 -0.000085415 0.000047890 -0.000034584 22 6 -0.000081089 -0.000005189 0.000044534 23 1 0.000003895 -0.000014354 0.000020453 24 1 -0.000014166 -0.000008686 -0.000006118 25 6 -0.000048450 0.000012487 0.000013816 26 1 0.000009924 -0.000013688 0.000024643 27 1 -0.000011790 -0.000000079 0.000015073 28 6 0.000065524 -0.000008633 0.000074591 29 1 -0.000021121 0.000007113 -0.000012912 30 1 -0.000055274 0.000049146 -0.000010067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175016 RMS 0.000054218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142246 RMS 0.000030151 Search for a local minimum. Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.84D-06 DEPred=-6.88D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 5.0454D-01 2.3491D-01 Trust test= 1.14D+00 RLast= 7.83D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00144 0.00324 0.00527 0.00577 0.01180 Eigenvalues --- 0.01274 0.01493 0.01705 0.01803 0.01881 Eigenvalues --- 0.02477 0.02662 0.03010 0.03132 0.03651 Eigenvalues --- 0.04159 0.04203 0.04722 0.04866 0.04974 Eigenvalues --- 0.05177 0.05243 0.05368 0.05723 0.05917 Eigenvalues --- 0.06070 0.06785 0.07261 0.07433 0.07505 Eigenvalues --- 0.07922 0.07972 0.07978 0.08045 0.08986 Eigenvalues --- 0.09020 0.09479 0.09515 0.09541 0.10943 Eigenvalues --- 0.11839 0.12198 0.12532 0.13598 0.16004 Eigenvalues --- 0.16550 0.18658 0.19113 0.19639 0.22143 Eigenvalues --- 0.22680 0.23198 0.24693 0.24979 0.25167 Eigenvalues --- 0.26009 0.28030 0.28078 0.28321 0.30998 Eigenvalues --- 0.31736 0.32113 0.32482 0.32588 0.32731 Eigenvalues --- 0.32821 0.32877 0.32934 0.33132 0.33138 Eigenvalues --- 0.33174 0.33187 0.33312 0.33385 0.33406 Eigenvalues --- 0.33453 0.33532 0.33670 0.33919 0.34870 Eigenvalues --- 0.35495 0.38431 0.47623 0.54338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.87767384D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21153 -0.17394 -0.13045 0.09287 Iteration 1 RMS(Cart)= 0.00285931 RMS(Int)= 0.00000571 Iteration 2 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75892 -0.00001 -0.00022 0.00009 -0.00013 2.75879 R2 2.54990 -0.00007 0.00003 -0.00012 -0.00008 2.54982 R3 2.84947 0.00002 0.00004 -0.00006 -0.00002 2.84945 R4 2.60053 -0.00014 0.00002 -0.00033 -0.00031 2.60022 R5 2.83853 -0.00006 0.00013 -0.00024 -0.00011 2.83842 R6 2.05923 0.00000 0.00004 0.00000 0.00004 2.05927 R7 2.82971 -0.00004 -0.00007 0.00006 -0.00001 2.82970 R8 2.05017 -0.00002 0.00012 -0.00008 0.00004 2.05020 R9 2.81247 -0.00010 0.00002 -0.00037 -0.00035 2.81212 R10 2.09741 -0.00007 0.00011 -0.00032 -0.00021 2.09720 R11 2.09751 0.00007 -0.00006 0.00025 0.00019 2.09771 R12 2.90132 0.00001 -0.00001 -0.00011 -0.00012 2.90120 R13 2.08816 -0.00002 0.00002 -0.00007 -0.00005 2.08811 R14 2.09258 -0.00001 0.00000 -0.00003 -0.00004 2.09255 R15 2.89802 0.00005 0.00000 0.00012 0.00012 2.89813 R16 2.08737 0.00004 0.00002 0.00013 0.00015 2.08752 R17 2.09170 0.00000 0.00004 -0.00004 0.00001 2.09170 R18 2.90282 0.00001 -0.00005 0.00014 0.00010 2.90292 R19 2.10003 0.00001 0.00008 0.00001 0.00009 2.10012 R20 2.09433 0.00004 0.00000 0.00014 0.00015 2.09448 R21 2.08459 -0.00011 0.00003 -0.00037 -0.00034 2.08425 R22 2.08322 0.00009 0.00013 0.00028 0.00041 2.08363 R23 2.98182 -0.00011 0.00000 -0.00053 -0.00053 2.98130 R24 2.08399 -0.00002 0.00003 -0.00009 -0.00006 2.08393 R25 2.08758 -0.00001 0.00001 -0.00005 -0.00004 2.08754 R26 2.95332 -0.00003 0.00007 -0.00020 -0.00013 2.95320 R27 2.08803 -0.00003 0.00000 -0.00010 -0.00010 2.08793 R28 2.08248 -0.00002 0.00002 -0.00006 -0.00005 2.08243 R29 2.98867 -0.00008 0.00013 -0.00034 -0.00022 2.98845 R30 2.08357 0.00002 0.00001 0.00006 0.00007 2.08364 R31 2.07975 -0.00007 0.00002 -0.00025 -0.00024 2.07951 A1 2.08653 -0.00002 -0.00004 0.00010 0.00007 2.08660 A2 2.06750 0.00002 0.00025 0.00018 0.00043 2.06793 A3 2.12908 0.00000 -0.00019 -0.00029 -0.00049 2.12859 A4 2.17569 -0.00004 -0.00003 -0.00016 -0.00019 2.17550 A5 2.14869 -0.00003 -0.00010 -0.00037 -0.00047 2.14822 A6 1.88169 0.00006 -0.00013 0.00005 -0.00008 1.88161 A7 2.11383 -0.00002 0.00000 -0.00017 -0.00017 2.11367 A8 2.16385 0.00002 0.00011 0.00023 0.00033 2.16418 A9 2.00532 -0.00001 -0.00009 -0.00009 -0.00018 2.00514 A10 2.12120 -0.00001 -0.00010 0.00013 0.00003 2.12123 A11 1.96013 0.00000 -0.00009 0.00001 -0.00008 1.96005 A12 2.03551 0.00002 0.00012 0.00008 0.00019 2.03570 A13 1.92266 0.00000 0.00054 0.00037 0.00091 1.92357 A14 1.88807 -0.00001 -0.00025 -0.00019 -0.00044 1.88763 A15 1.97051 0.00001 -0.00048 -0.00040 -0.00089 1.96962 A16 1.84885 -0.00001 -0.00009 -0.00016 -0.00025 1.84860 A17 1.91036 0.00002 0.00042 0.00030 0.00073 1.91109 A18 1.91936 -0.00001 -0.00013 0.00009 -0.00003 1.91933 A19 1.91937 0.00001 0.00009 0.00016 0.00026 1.91963 A20 1.91286 0.00001 0.00008 -0.00001 0.00008 1.91294 A21 1.93590 -0.00004 -0.00032 -0.00052 -0.00085 1.93506 A22 1.85551 -0.00001 0.00008 0.00008 0.00016 1.85567 A23 1.92507 0.00001 -0.00001 0.00035 0.00034 1.92541 A24 1.91343 0.00001 0.00008 -0.00003 0.00005 1.91348 A25 1.92646 0.00000 -0.00008 -0.00002 -0.00010 1.92636 A26 1.91491 0.00001 -0.00001 0.00004 0.00004 1.91495 A27 1.92838 -0.00001 0.00023 -0.00013 0.00010 1.92848 A28 1.85583 0.00000 -0.00001 -0.00005 -0.00006 1.85576 A29 1.92303 0.00000 -0.00015 0.00006 -0.00009 1.92294 A30 1.91391 0.00001 0.00002 0.00010 0.00012 1.91403 A31 1.96889 0.00000 0.00037 0.00028 0.00065 1.96954 A32 1.89378 0.00001 -0.00019 0.00004 -0.00015 1.89363 A33 1.91892 -0.00002 -0.00009 -0.00025 -0.00034 1.91858 A34 1.91593 0.00000 0.00005 -0.00012 -0.00006 1.91587 A35 1.91574 0.00001 -0.00019 0.00002 -0.00017 1.91557 A36 1.84646 0.00000 0.00003 0.00000 0.00003 1.84649 A37 1.98200 0.00001 0.00022 0.00013 0.00035 1.98235 A38 1.96963 0.00000 -0.00046 -0.00034 -0.00080 1.96883 A39 1.79424 -0.00005 0.00009 -0.00025 -0.00016 1.79408 A40 1.85875 0.00001 0.00009 0.00031 0.00040 1.85914 A41 1.92037 0.00003 0.00033 0.00001 0.00034 1.92071 A42 1.94017 0.00000 -0.00026 0.00013 -0.00013 1.94004 A43 1.89506 0.00000 0.00004 -0.00001 0.00003 1.89509 A44 1.87603 0.00000 0.00010 -0.00002 0.00008 1.87611 A45 2.04709 0.00000 -0.00012 0.00003 -0.00009 2.04700 A46 1.86573 0.00000 -0.00004 0.00002 -0.00002 1.86571 A47 1.88443 -0.00001 0.00001 0.00006 0.00007 1.88451 A48 1.88791 0.00001 0.00001 -0.00008 -0.00007 1.88785 A49 1.88607 0.00000 0.00002 0.00012 0.00014 1.88621 A50 1.88787 0.00000 -0.00002 -0.00001 -0.00003 1.88783 A51 2.04512 0.00002 -0.00002 -0.00006 -0.00009 2.04503 A52 1.87123 0.00001 0.00001 0.00011 0.00012 1.87135 A53 1.86953 -0.00001 0.00004 -0.00005 -0.00001 1.86952 A54 1.89713 -0.00001 -0.00002 -0.00009 -0.00011 1.89702 A55 1.75941 -0.00002 -0.00016 -0.00024 -0.00041 1.75900 A56 2.00171 0.00001 -0.00020 0.00001 -0.00019 2.00151 A57 1.97067 0.00001 0.00029 0.00013 0.00043 1.97110 A58 1.91742 -0.00002 -0.00010 -0.00011 -0.00021 1.91721 A59 1.94397 0.00002 0.00014 0.00010 0.00024 1.94421 A60 1.87026 0.00000 0.00002 0.00010 0.00012 1.87038 D1 0.60805 0.00001 0.00025 0.00216 0.00241 0.61046 D2 -2.99620 -0.00002 -0.00050 0.00080 0.00029 -2.99591 D3 -2.54622 0.00002 0.00218 0.00097 0.00316 -2.54306 D4 0.13272 -0.00001 0.00143 -0.00039 0.00104 0.13376 D5 -0.01454 0.00005 -0.00006 0.00102 0.00096 -0.01358 D6 3.10550 0.00005 0.00053 -0.00028 0.00024 3.10574 D7 3.14019 0.00004 -0.00207 0.00224 0.00017 3.14037 D8 -0.02296 0.00004 -0.00148 0.00094 -0.00054 -0.02350 D9 -0.69973 0.00001 0.00218 0.00368 0.00586 -0.69387 D10 1.31369 -0.00001 0.00222 0.00358 0.00580 1.31949 D11 -2.84130 -0.00003 0.00157 0.00330 0.00487 -2.83643 D12 2.42886 0.00003 0.00416 0.00247 0.00663 2.43549 D13 -1.84090 0.00001 0.00420 0.00237 0.00657 -1.83432 D14 0.28729 -0.00001 0.00355 0.00209 0.00565 0.29294 D15 -2.65653 -0.00005 -0.00097 -0.00120 -0.00217 -2.65870 D16 1.09422 -0.00008 -0.00088 -0.00158 -0.00246 1.09176 D17 0.88860 -0.00001 -0.00032 0.00007 -0.00024 0.88836 D18 -1.64384 -0.00004 -0.00023 -0.00031 -0.00053 -1.64437 D19 2.34855 0.00005 -0.00033 0.00109 0.00076 2.34931 D20 0.23094 0.00003 -0.00026 0.00084 0.00058 0.23152 D21 -1.86061 0.00006 0.00024 0.00101 0.00124 -1.85937 D22 -1.18892 0.00000 -0.00096 -0.00011 -0.00106 -1.18998 D23 2.97666 -0.00001 -0.00089 -0.00035 -0.00124 2.97542 D24 0.88511 0.00002 -0.00039 -0.00019 -0.00058 0.88453 D25 0.27117 -0.00002 -0.00142 -0.00294 -0.00435 0.26681 D26 -1.85563 -0.00002 -0.00159 -0.00300 -0.00459 -1.86023 D27 2.41580 -0.00002 -0.00147 -0.00289 -0.00436 2.41143 D28 -2.89077 -0.00002 -0.00086 -0.00416 -0.00503 -2.89580 D29 1.26561 -0.00002 -0.00104 -0.00423 -0.00527 1.26035 D30 -0.74614 -0.00003 -0.00092 -0.00412 -0.00504 -0.75118 D31 0.91693 -0.00002 0.00052 0.00002 0.00054 0.91747 D32 -1.14136 0.00001 0.00083 0.00030 0.00113 -1.14022 D33 2.99250 0.00000 0.00073 0.00005 0.00078 2.99328 D34 -1.64765 -0.00003 0.00069 -0.00036 0.00032 -1.64733 D35 2.57725 0.00000 0.00100 -0.00008 0.00091 2.57817 D36 0.42792 -0.00001 0.00089 -0.00033 0.00056 0.42848 D37 -2.92497 0.00000 -0.00256 -0.00310 -0.00566 -2.93064 D38 1.32442 0.00000 -0.00276 -0.00329 -0.00605 1.31837 D39 -0.79077 -0.00001 -0.00272 -0.00290 -0.00562 -0.79640 D40 1.20980 -0.00003 -0.00324 -0.00352 -0.00675 1.20305 D41 -0.82400 -0.00003 -0.00344 -0.00370 -0.00714 -0.83114 D42 -2.93919 -0.00003 -0.00339 -0.00332 -0.00671 -2.94590 D43 -0.81449 -0.00002 -0.00330 -0.00355 -0.00685 -0.82134 D44 -2.84829 -0.00002 -0.00350 -0.00373 -0.00724 -2.85552 D45 1.31971 -0.00002 -0.00346 -0.00335 -0.00681 1.31290 D46 -3.10808 0.00001 -0.00003 0.00083 0.00079 -3.10729 D47 -1.06855 0.00000 -0.00010 0.00078 0.00068 -1.06787 D48 1.04373 0.00001 0.00006 0.00086 0.00092 1.04464 D49 -0.97720 0.00000 -0.00013 0.00092 0.00078 -0.97642 D50 1.06233 0.00000 -0.00020 0.00087 0.00067 1.06300 D51 -3.10858 0.00000 -0.00004 0.00094 0.00091 -3.10767 D52 1.06025 0.00001 0.00001 0.00120 0.00121 1.06146 D53 3.09978 0.00000 -0.00006 0.00115 0.00109 3.10087 D54 -1.07113 0.00001 0.00011 0.00123 0.00133 -1.06980 D55 -0.76870 -0.00001 0.00198 0.00193 0.00391 -0.76479 D56 1.34556 0.00000 0.00202 0.00209 0.00411 1.34967 D57 -2.91511 0.00001 0.00198 0.00204 0.00402 -2.91109 D58 -2.90209 -0.00001 0.00203 0.00201 0.00404 -2.89805 D59 -0.78784 0.00001 0.00208 0.00217 0.00424 -0.78359 D60 1.23469 0.00001 0.00203 0.00212 0.00415 1.23884 D61 1.34417 -0.00001 0.00213 0.00197 0.00410 1.34827 D62 -2.82476 0.00001 0.00217 0.00213 0.00430 -2.82045 D63 -0.80223 0.00001 0.00213 0.00208 0.00421 -0.79802 D64 2.28588 0.00000 0.00049 0.00058 0.00106 2.28694 D65 -1.98487 0.00000 0.00051 0.00058 0.00110 -1.98377 D66 0.14505 0.00001 0.00052 0.00049 0.00101 0.14606 D67 -1.88068 0.00000 0.00096 0.00060 0.00155 -1.87913 D68 0.13176 0.00000 0.00098 0.00060 0.00158 0.13334 D69 2.26168 0.00001 0.00099 0.00051 0.00150 2.26318 D70 0.17404 0.00003 0.00111 0.00106 0.00217 0.17622 D71 2.18648 0.00003 0.00114 0.00107 0.00221 2.18869 D72 -1.96678 0.00004 0.00115 0.00097 0.00212 -1.96466 D73 1.40787 -0.00001 -0.00026 -0.00068 -0.00094 1.40694 D74 -2.85489 0.00000 -0.00025 -0.00049 -0.00074 -2.85563 D75 -0.70444 0.00000 -0.00031 -0.00067 -0.00098 -0.70542 D76 -0.73840 0.00000 -0.00024 -0.00073 -0.00097 -0.73936 D77 1.28203 0.00000 -0.00023 -0.00054 -0.00077 1.28126 D78 -2.85071 0.00001 -0.00029 -0.00072 -0.00101 -2.85172 D79 -2.75154 0.00000 -0.00021 -0.00074 -0.00095 -2.75249 D80 -0.73112 0.00000 -0.00020 -0.00055 -0.00075 -0.73187 D81 1.41933 0.00001 -0.00026 -0.00073 -0.00099 1.41834 D82 0.17734 0.00000 -0.00018 0.00027 0.00009 0.17743 D83 2.29625 -0.00001 -0.00055 0.00010 -0.00045 2.29580 D84 -1.91746 -0.00001 -0.00049 0.00021 -0.00029 -1.91775 D85 -1.94361 0.00000 -0.00022 0.00019 -0.00003 -1.94364 D86 0.17530 -0.00001 -0.00059 0.00002 -0.00057 0.17473 D87 2.24477 -0.00001 -0.00053 0.00013 -0.00041 2.24436 D88 2.32305 0.00001 -0.00024 0.00013 -0.00011 2.32293 D89 -1.84123 0.00000 -0.00061 -0.00004 -0.00065 -1.84188 D90 0.22824 0.00000 -0.00056 0.00007 -0.00049 0.22776 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.017602 0.001800 NO RMS Displacement 0.002860 0.001200 NO Predicted change in Energy=-1.504377D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514686 0.098614 0.398640 2 6 0 0.877411 0.139022 0.836489 3 6 0 -1.291455 -0.948597 0.745922 4 1 0 -0.893872 -1.772468 1.338082 5 6 0 1.689973 -0.964165 0.963101 6 1 0 2.513294 -0.984482 1.669348 7 6 0 -1.044270 1.247876 -0.421353 8 1 0 -0.647533 2.209556 -0.034823 9 1 0 -0.647954 1.147886 -1.453421 10 6 0 -2.578279 1.301582 -0.451675 11 1 0 -2.916039 2.013083 -1.226701 12 1 0 -2.955549 1.690926 0.513857 13 6 0 -3.168643 -0.089650 -0.712357 14 1 0 -4.270610 -0.035619 -0.767490 15 1 0 -2.825746 -0.462426 -1.696554 16 6 0 -2.740747 -1.070578 0.389671 17 1 0 -3.345017 -0.893990 1.305498 18 1 0 -2.966277 -2.109116 0.075000 19 6 0 1.759662 1.340910 0.654318 20 1 0 2.346012 1.598015 1.552405 21 1 0 1.195636 2.247168 0.378056 22 6 0 2.723940 0.893004 -0.511220 23 1 0 2.750953 1.691490 -1.271343 24 1 0 3.741981 0.816886 -0.089185 25 6 0 2.395179 -0.451905 -1.236042 26 1 0 1.598822 -0.256414 -1.976560 27 1 0 3.290292 -0.768420 -1.795451 28 6 0 1.907785 -1.657166 -0.335660 29 1 0 1.002593 -2.109485 -0.773599 30 1 0 2.670332 -2.448382 -0.276944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459889 0.000000 3 C 1.349305 2.427982 0.000000 4 H 2.127741 2.653834 1.089720 0.000000 5 C 2.511700 1.375976 2.989368 2.733171 0.000000 6 H 3.457810 2.152215 3.915369 3.512754 1.084921 7 C 1.507864 2.550408 2.499625 3.498673 3.779673 8 H 2.159078 2.715097 3.316343 4.219250 4.065992 9 H 2.132807 2.930569 3.105873 4.047399 3.970673 10 C 2.535466 3.866873 2.855426 3.935764 5.035194 11 H 3.474683 4.707347 3.911785 4.999767 5.905471 12 H 2.916598 4.147779 3.128920 4.113995 5.369562 13 C 2.883271 4.338406 2.527490 3.494390 5.213261 14 H 3.935079 5.394939 3.464002 4.341940 6.275803 15 H 3.169480 4.526744 2.925081 3.828493 5.264715 16 C 2.514446 3.841073 1.497411 2.191593 4.468940 17 H 3.133438 4.372183 2.129137 2.604016 5.047107 18 H 3.314983 4.517513 2.145220 2.450218 4.876505 19 C 2.604098 1.502028 3.815698 4.147518 2.326709 20 H 3.429718 2.190431 4.512960 4.680058 2.709691 21 H 2.746254 2.180758 4.066185 4.630893 3.301409 22 C 3.456529 2.407172 4.592961 4.859344 2.586848 23 H 3.998812 3.219204 5.232636 5.665056 3.629177 24 H 4.344318 3.085796 5.399056 5.498453 2.913792 25 C 3.382686 2.635944 4.214991 4.380395 2.365577 26 H 3.199146 2.930878 4.030475 4.415744 3.025034 27 H 4.477012 3.684095 5.242466 5.323004 3.195144 28 C 3.080636 2.379474 3.450656 3.265577 1.488111 29 H 2.924377 2.768364 2.986514 2.858209 2.190977 30 H 4.133756 3.339006 4.357908 3.970985 2.168345 6 7 8 9 10 6 H 0.000000 7 C 4.691558 0.000000 8 H 4.805924 1.109790 0.000000 9 H 4.928709 1.110059 1.771881 0.000000 10 C 5.970673 1.535248 2.173928 2.180200 0.000000 11 H 6.844717 2.176613 2.570076 2.438068 1.104980 12 H 6.196871 2.173453 2.428367 3.080596 1.107327 13 C 6.225564 2.527176 3.478706 2.904229 1.533626 14 H 7.270480 3.489476 4.324847 3.872315 2.179869 15 H 6.333023 2.779375 3.826937 2.719374 2.173174 16 C 5.408320 2.985133 3.914207 3.563475 2.522182 17 H 5.870297 3.586509 4.324914 4.365209 2.914804 18 H 5.816566 3.899983 4.903015 4.280041 3.472864 19 C 2.646828 3.004623 2.650292 3.205689 4.476885 20 H 2.590550 3.938570 3.443049 4.266315 5.324740 21 H 3.721185 2.579693 1.889221 2.821623 3.978068 22 C 2.885169 3.785950 3.650629 3.510325 5.318271 23 H 3.983086 3.914460 3.653366 3.446916 5.405978 24 H 2.801256 4.817083 4.605466 4.608930 6.349174 25 C 2.956160 3.922089 4.217155 3.444887 5.331532 26 H 3.828706 3.415771 3.859722 2.700692 4.711772 27 H 3.557420 4.974136 5.241624 4.393063 6.366378 28 C 2.199819 4.142613 4.644533 3.955946 5.375167 29 H 3.084776 3.947860 4.682181 3.714422 4.955972 30 H 2.440434 5.242275 5.723918 5.032720 6.452959 11 12 13 14 15 11 H 0.000000 12 H 1.770562 0.000000 13 C 2.179413 2.172431 0.000000 14 H 2.498583 2.520356 1.104667 0.000000 15 H 2.521321 3.088639 1.106881 1.770016 0.000000 16 C 3.486022 2.772628 1.536158 2.179597 2.174720 17 H 3.879063 2.731332 2.179406 2.427098 3.077045 18 H 4.323132 3.825314 2.176953 2.590456 2.422754 19 C 5.084508 4.730270 5.310602 6.346696 5.459357 20 H 5.965307 5.403125 6.195868 7.199331 6.445792 21 H 4.419945 4.190487 5.069186 6.033510 5.274222 22 C 5.794467 5.826152 5.977340 7.060577 5.834485 23 H 5.676285 5.979223 6.206976 7.248388 5.993307 24 H 6.859596 6.781188 6.997634 8.086314 6.881519 25 C 5.855364 6.023633 5.600142 6.695191 5.241205 26 H 5.108510 5.544060 4.935053 5.996735 4.438203 27 H 6.824865 7.098719 6.584199 7.665569 6.124486 28 C 6.126496 5.965183 5.326268 6.402223 5.068111 29 H 5.705834 5.636271 4.634943 5.666360 4.268586 30 H 7.212090 7.029208 6.312435 7.364695 6.013832 16 17 18 19 20 16 C 0.000000 17 H 1.111335 0.000000 18 H 1.108351 1.770339 0.000000 19 C 5.112631 5.610398 5.879862 0.000000 20 H 5.860755 6.217626 6.644242 1.102937 0.000000 21 H 5.148075 5.598621 6.032459 1.102610 1.767445 22 C 5.876228 6.582253 6.460258 1.577634 2.213236 23 H 6.367633 7.105327 6.995996 2.194022 2.854166 24 H 6.768868 7.422788 7.320462 2.181051 2.292097 25 C 5.422493 6.293228 5.762845 2.681702 3.461217 26 H 5.009368 5.968245 5.336809 3.082017 4.055957 27 H 6.421798 7.325229 6.666386 3.576796 4.207115 28 C 4.741206 5.555877 4.912166 3.160768 3.788539 29 H 4.055258 4.970090 4.058577 3.810161 4.578278 30 H 5.623388 6.411293 5.657766 4.006907 4.452531 21 22 23 24 25 21 H 0.000000 22 C 2.227169 0.000000 23 H 2.334160 1.102768 0.000000 24 H 2.957683 1.104679 1.773293 0.000000 25 C 3.365889 1.562764 2.173008 2.176922 0.000000 26 H 3.460447 2.175838 2.370457 3.050785 1.104883 27 H 4.266789 2.174933 2.572302 2.372459 1.101975 28 C 4.032414 2.683336 3.577699 3.089653 1.581421 29 H 4.510432 3.470853 4.213304 4.066487 2.213757 30 H 4.965072 3.350018 4.258389 3.441753 2.231927 26 27 28 29 30 26 H 0.000000 27 H 1.776520 0.000000 28 C 2.179476 2.198223 0.000000 29 H 2.288335 2.841866 1.102613 0.000000 30 H 2.973475 2.347868 1.100431 1.772814 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513578 0.002929 -0.435256 2 6 0 0.877401 0.009561 -0.878438 3 6 0 -1.262667 1.116164 -0.577380 4 1 0 -0.843358 2.025851 -1.006493 5 6 0 1.718360 1.095785 -0.799608 6 1 0 2.542568 1.226839 -1.492832 7 6 0 -1.073473 -1.265553 0.157302 8 1 0 -0.701412 -2.147734 -0.403911 9 1 0 -0.675634 -1.370661 1.188276 10 6 0 -2.608385 -1.284702 0.183110 11 1 0 -2.965148 -2.119798 0.812647 12 1 0 -2.994734 -1.476678 -0.836720 13 6 0 -3.162776 0.047807 0.701840 14 1 0 -4.265821 0.012636 0.750250 15 1 0 -2.811233 0.220900 1.737041 16 6 0 -2.708637 1.206371 -0.198864 17 1 0 -3.316449 1.219829 -1.129159 18 1 0 -2.907494 2.173093 0.305464 19 6 0 1.728082 -1.227365 -0.927866 20 1 0 2.308391 -1.326770 -1.860513 21 1 0 1.140538 -2.154574 -0.823827 22 6 0 2.702577 -1.030338 0.297069 23 1 0 2.708227 -1.957400 0.894247 24 1 0 3.722628 -0.902662 -0.107295 25 6 0 2.408084 0.163121 1.262036 26 1 0 1.606265 -0.147057 1.956042 27 1 0 3.310584 0.346333 1.867242 28 6 0 1.952864 1.527668 0.605012 29 1 0 1.059288 1.913052 1.123431 30 1 0 2.735687 2.296112 0.692364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7989715 0.6147200 0.5480030 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6013805383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Extension\IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000137 0.000111 -0.000062 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669718324498E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042111 -0.000033915 -0.000070663 2 6 0.000090592 -0.000023845 0.000104537 3 6 -0.000024506 0.000004589 -0.000024909 4 1 -0.000020430 0.000025263 0.000058302 5 6 -0.000012129 -0.000008140 0.000077192 6 1 -0.000015725 -0.000024844 -0.000003917 7 6 -0.000021064 0.000064558 0.000084714 8 1 -0.000004552 -0.000037908 -0.000033030 9 1 0.000018814 -0.000000810 -0.000048154 10 6 -0.000019505 0.000037315 -0.000022546 11 1 0.000002992 -0.000005430 0.000028654 12 1 -0.000002355 -0.000008909 0.000005334 13 6 0.000013915 -0.000027415 -0.000015460 14 1 -0.000005158 0.000001561 -0.000006565 15 1 -0.000011040 0.000000705 0.000013474 16 6 0.000002967 0.000028388 0.000027847 17 1 -0.000005961 -0.000025477 -0.000017704 18 1 0.000019203 -0.000015749 -0.000027650 19 6 0.000027545 0.000082989 0.000054780 20 1 -0.000014151 -0.000009692 -0.000036638 21 1 -0.000032419 0.000036896 0.000004999 22 6 0.000010558 0.000024301 -0.000035847 23 1 0.000012488 -0.000000444 -0.000005501 24 1 0.000014811 -0.000004699 -0.000001768 25 6 0.000025481 0.000000636 -0.000073301 26 1 -0.000001152 0.000000812 -0.000001375 27 1 0.000003194 0.000002804 -0.000012436 28 6 0.000019786 -0.000071838 -0.000005965 29 1 -0.000013216 -0.000025918 -0.000014649 30 1 -0.000016873 0.000014215 -0.000001755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104537 RMS 0.000032768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108519 RMS 0.000021299 Search for a local minimum. Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.13D-06 DEPred=-1.50D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-02 DXNew= 5.0454D-01 9.3733D-02 Trust test= 1.42D+00 RLast= 3.12D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00118 0.00324 0.00515 0.00575 0.01127 Eigenvalues --- 0.01270 0.01500 0.01555 0.01732 0.01848 Eigenvalues --- 0.02458 0.02666 0.02891 0.03152 0.03668 Eigenvalues --- 0.04110 0.04190 0.04722 0.04861 0.04975 Eigenvalues --- 0.05169 0.05240 0.05450 0.05719 0.05917 Eigenvalues --- 0.06074 0.06799 0.07269 0.07425 0.07532 Eigenvalues --- 0.07927 0.07974 0.07981 0.08038 0.08988 Eigenvalues --- 0.09022 0.09468 0.09521 0.09555 0.10946 Eigenvalues --- 0.11843 0.12197 0.12527 0.13666 0.16007 Eigenvalues --- 0.16504 0.18638 0.19119 0.19520 0.22122 Eigenvalues --- 0.22653 0.23186 0.24692 0.25090 0.25974 Eigenvalues --- 0.26006 0.27938 0.28081 0.28308 0.30946 Eigenvalues --- 0.31806 0.32101 0.32502 0.32563 0.32737 Eigenvalues --- 0.32776 0.32880 0.32962 0.33118 0.33142 Eigenvalues --- 0.33166 0.33195 0.33284 0.33364 0.33386 Eigenvalues --- 0.33429 0.33457 0.33621 0.34802 0.34966 Eigenvalues --- 0.35517 0.39874 0.49551 0.55557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.31292336D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39921 -0.22677 -0.39231 0.19374 0.02612 Iteration 1 RMS(Cart)= 0.00205256 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75879 0.00011 0.00014 0.00014 0.00028 2.75907 R2 2.54982 0.00001 0.00010 -0.00012 -0.00003 2.54979 R3 2.84945 0.00003 0.00006 0.00001 0.00007 2.84952 R4 2.60022 0.00004 0.00006 -0.00012 -0.00005 2.60017 R5 2.83842 0.00008 0.00017 0.00009 0.00025 2.83868 R6 2.05927 0.00001 0.00004 -0.00002 0.00003 2.05930 R7 2.82970 -0.00002 -0.00002 0.00004 0.00001 2.82971 R8 2.05020 -0.00001 0.00004 -0.00008 -0.00004 2.05016 R9 2.81212 0.00008 0.00011 0.00007 0.00017 2.81230 R10 2.09720 -0.00005 -0.00010 -0.00016 -0.00026 2.09694 R11 2.09771 0.00005 0.00011 0.00016 0.00027 2.09798 R12 2.90120 0.00003 0.00001 -0.00003 -0.00002 2.90118 R13 2.08811 -0.00002 0.00000 -0.00012 -0.00012 2.08799 R14 2.09255 0.00000 -0.00002 0.00002 0.00000 2.09254 R15 2.89813 0.00003 0.00006 0.00005 0.00011 2.89824 R16 2.08752 0.00001 0.00007 0.00000 0.00007 2.08759 R17 2.09170 -0.00002 0.00003 -0.00010 -0.00007 2.09163 R18 2.90292 -0.00001 -0.00002 0.00009 0.00007 2.90298 R19 2.10012 -0.00002 0.00006 -0.00009 -0.00003 2.10009 R20 2.09448 0.00002 0.00008 0.00004 0.00012 2.09460 R21 2.08425 -0.00004 -0.00017 -0.00010 -0.00027 2.08398 R22 2.08363 0.00005 0.00023 0.00009 0.00032 2.08395 R23 2.98130 0.00009 -0.00003 0.00020 0.00017 2.98146 R24 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08392 R25 2.08754 0.00001 -0.00002 0.00007 0.00004 2.08758 R26 2.95320 0.00006 0.00006 0.00011 0.00016 2.95336 R27 2.08793 0.00000 -0.00004 0.00001 -0.00003 2.08790 R28 2.08243 0.00001 0.00000 0.00001 0.00001 2.08244 R29 2.98845 0.00008 0.00007 0.00025 0.00032 2.98878 R30 2.08364 0.00003 0.00006 0.00006 0.00013 2.08376 R31 2.07951 -0.00002 -0.00011 -0.00006 -0.00017 2.07935 A1 2.08660 0.00000 0.00011 -0.00004 0.00006 2.08666 A2 2.06793 0.00002 0.00014 0.00018 0.00031 2.06824 A3 2.12859 -0.00002 -0.00025 -0.00013 -0.00037 2.12822 A4 2.17550 -0.00003 -0.00034 -0.00012 -0.00047 2.17503 A5 2.14822 -0.00003 -0.00039 -0.00013 -0.00051 2.14771 A6 1.88161 0.00005 -0.00005 0.00031 0.00027 1.88188 A7 2.11367 0.00000 -0.00002 -0.00008 -0.00011 2.11355 A8 2.16418 0.00002 0.00011 0.00020 0.00032 2.16450 A9 2.00514 -0.00001 -0.00010 -0.00009 -0.00020 2.00494 A10 2.12123 0.00001 0.00002 0.00018 0.00020 2.12143 A11 1.96005 -0.00001 0.00000 0.00004 0.00004 1.96009 A12 2.03570 -0.00001 0.00011 -0.00004 0.00007 2.03577 A13 1.92357 -0.00001 0.00056 -0.00013 0.00042 1.92399 A14 1.88763 0.00001 -0.00039 0.00035 -0.00004 1.88759 A15 1.96962 0.00000 -0.00035 -0.00028 -0.00061 1.96901 A16 1.84860 -0.00001 -0.00015 -0.00005 -0.00020 1.84840 A17 1.91109 0.00001 0.00045 0.00001 0.00046 1.91155 A18 1.91933 -0.00001 -0.00012 0.00011 0.00000 1.91933 A19 1.91963 0.00000 0.00017 0.00006 0.00022 1.91985 A20 1.91294 0.00001 0.00004 0.00004 0.00008 1.91302 A21 1.93506 -0.00002 -0.00043 -0.00021 -0.00063 1.93443 A22 1.85567 0.00000 0.00007 -0.00001 0.00007 1.85574 A23 1.92541 0.00001 0.00022 0.00007 0.00029 1.92570 A24 1.91348 0.00000 -0.00006 0.00006 0.00000 1.91349 A25 1.92636 0.00000 -0.00009 0.00012 0.00003 1.92639 A26 1.91495 0.00000 0.00014 -0.00013 0.00001 1.91496 A27 1.92848 0.00000 -0.00011 0.00010 0.00000 1.92847 A28 1.85576 0.00000 0.00001 -0.00010 -0.00010 1.85567 A29 1.92294 0.00000 -0.00009 0.00011 0.00002 1.92296 A30 1.91403 0.00001 0.00014 -0.00010 0.00004 1.91407 A31 1.96954 0.00001 0.00013 0.00027 0.00041 1.96994 A32 1.89363 0.00001 0.00009 0.00007 0.00016 1.89380 A33 1.91858 -0.00002 -0.00021 -0.00021 -0.00042 1.91816 A34 1.91587 -0.00001 0.00002 0.00000 0.00002 1.91589 A35 1.91557 0.00000 -0.00009 -0.00010 -0.00020 1.91537 A36 1.84649 0.00000 0.00005 -0.00004 0.00001 1.84650 A37 1.98235 0.00000 0.00023 -0.00004 0.00019 1.98254 A38 1.96883 0.00001 -0.00042 0.00002 -0.00041 1.96842 A39 1.79408 -0.00002 -0.00004 -0.00007 -0.00011 1.79397 A40 1.85914 -0.00001 0.00013 0.00000 0.00013 1.85927 A41 1.92071 0.00001 0.00023 -0.00013 0.00010 1.92081 A42 1.94004 0.00001 -0.00013 0.00024 0.00010 1.94014 A43 1.89509 0.00001 0.00009 0.00006 0.00015 1.89524 A44 1.87611 0.00000 0.00003 -0.00001 0.00002 1.87613 A45 2.04700 0.00001 -0.00003 0.00006 0.00003 2.04703 A46 1.86571 0.00000 -0.00006 -0.00004 -0.00010 1.86561 A47 1.88451 -0.00001 0.00007 -0.00002 0.00005 1.88456 A48 1.88785 0.00000 -0.00011 -0.00006 -0.00017 1.88768 A49 1.88621 -0.00001 0.00005 -0.00005 0.00000 1.88622 A50 1.88783 0.00000 0.00001 0.00001 0.00001 1.88784 A51 2.04503 0.00001 -0.00004 0.00001 -0.00002 2.04501 A52 1.87135 0.00000 0.00002 -0.00003 -0.00001 1.87133 A53 1.86952 -0.00001 -0.00003 -0.00002 -0.00005 1.86947 A54 1.89702 0.00001 0.00000 0.00008 0.00007 1.89709 A55 1.75900 0.00001 -0.00005 0.00016 0.00011 1.75911 A56 2.00151 0.00001 -0.00009 0.00007 -0.00003 2.00149 A57 1.97110 -0.00001 0.00027 -0.00019 0.00007 1.97117 A58 1.91721 -0.00002 -0.00021 0.00008 -0.00014 1.91708 A59 1.94421 0.00001 0.00012 -0.00002 0.00010 1.94431 A60 1.87038 0.00000 -0.00004 -0.00007 -0.00011 1.87027 D1 0.61046 0.00000 0.00134 -0.00010 0.00123 0.61169 D2 -2.99591 -0.00001 -0.00086 0.00015 -0.00072 -2.99663 D3 -2.54306 0.00001 0.00179 -0.00008 0.00171 -2.54135 D4 0.13376 -0.00001 -0.00041 0.00017 -0.00024 0.13352 D5 -0.01358 0.00003 0.00154 0.00031 0.00185 -0.01173 D6 3.10574 0.00004 0.00079 0.00135 0.00213 3.10788 D7 3.14037 0.00003 0.00107 0.00028 0.00135 -3.14147 D8 -0.02350 0.00003 0.00032 0.00132 0.00164 -0.02186 D9 -0.69387 0.00000 0.00184 0.00065 0.00249 -0.69139 D10 1.31949 -0.00001 0.00174 0.00072 0.00245 1.32194 D11 -2.83643 -0.00002 0.00109 0.00093 0.00202 -2.83441 D12 2.43549 0.00000 0.00230 0.00068 0.00298 2.43847 D13 -1.83432 0.00000 0.00220 0.00074 0.00294 -1.83139 D14 0.29294 -0.00001 0.00155 0.00095 0.00251 0.29545 D15 -2.65870 -0.00001 -0.00177 0.00067 -0.00110 -2.65980 D16 1.09176 0.00000 -0.00202 0.00039 -0.00163 1.09013 D17 0.88836 0.00001 0.00021 0.00053 0.00075 0.88911 D18 -1.64437 0.00002 -0.00003 0.00026 0.00022 -1.64415 D19 2.34931 0.00003 0.00156 0.00026 0.00182 2.35113 D20 0.23152 0.00003 0.00154 0.00028 0.00182 0.23334 D21 -1.85937 0.00002 0.00193 0.00004 0.00196 -1.85740 D22 -1.18998 0.00000 -0.00038 0.00040 0.00002 -1.18997 D23 2.97542 0.00000 -0.00040 0.00042 0.00001 2.97543 D24 0.88453 0.00000 -0.00001 0.00017 0.00016 0.88469 D25 0.26681 -0.00002 -0.00159 -0.00273 -0.00432 0.26249 D26 -1.86023 -0.00002 -0.00176 -0.00296 -0.00473 -1.86495 D27 2.41143 -0.00002 -0.00176 -0.00284 -0.00460 2.40683 D28 -2.89580 -0.00002 -0.00229 -0.00176 -0.00405 -2.89984 D29 1.26035 -0.00002 -0.00247 -0.00198 -0.00445 1.25589 D30 -0.75118 -0.00002 -0.00247 -0.00186 -0.00433 -0.75551 D31 0.91747 -0.00002 -0.00011 -0.00037 -0.00048 0.91699 D32 -1.14022 -0.00002 0.00021 -0.00059 -0.00038 -1.14060 D33 2.99328 -0.00001 0.00012 -0.00039 -0.00027 2.99301 D34 -1.64733 -0.00002 -0.00032 -0.00071 -0.00103 -1.64836 D35 2.57817 -0.00001 0.00001 -0.00093 -0.00093 2.57724 D36 0.42848 -0.00001 -0.00008 -0.00073 -0.00081 0.42767 D37 -2.93064 0.00000 -0.00213 -0.00160 -0.00373 -2.93437 D38 1.31837 -0.00001 -0.00234 -0.00165 -0.00399 1.31438 D39 -0.79640 -0.00001 -0.00202 -0.00161 -0.00364 -0.80003 D40 1.20305 -0.00001 -0.00294 -0.00124 -0.00418 1.19887 D41 -0.83114 -0.00001 -0.00315 -0.00129 -0.00444 -0.83558 D42 -2.94590 -0.00001 -0.00283 -0.00125 -0.00409 -2.94998 D43 -0.82134 0.00000 -0.00295 -0.00126 -0.00420 -0.82554 D44 -2.85552 0.00000 -0.00316 -0.00130 -0.00446 -2.85999 D45 1.31290 0.00000 -0.00284 -0.00127 -0.00411 1.30879 D46 -3.10729 0.00001 0.00056 0.00045 0.00101 -3.10628 D47 -1.06787 0.00001 0.00060 0.00031 0.00091 -1.06696 D48 1.04464 0.00001 0.00080 0.00017 0.00097 1.04561 D49 -0.97642 0.00000 0.00064 0.00043 0.00106 -0.97536 D50 1.06300 0.00000 0.00068 0.00029 0.00097 1.06397 D51 -3.10767 0.00001 0.00087 0.00014 0.00102 -3.10665 D52 1.06146 0.00000 0.00082 0.00049 0.00131 1.06277 D53 3.10087 0.00000 0.00086 0.00036 0.00122 3.10210 D54 -1.06980 0.00001 0.00106 0.00021 0.00127 -1.06852 D55 -0.76479 -0.00001 0.00095 0.00190 0.00285 -0.76194 D56 1.34967 0.00001 0.00117 0.00217 0.00334 1.35301 D57 -2.91109 0.00001 0.00119 0.00206 0.00325 -2.90783 D58 -2.89805 -0.00001 0.00119 0.00161 0.00280 -2.89525 D59 -0.78359 0.00001 0.00141 0.00188 0.00329 -0.78030 D60 1.23884 0.00001 0.00143 0.00178 0.00321 1.24204 D61 1.34827 0.00000 0.00115 0.00173 0.00288 1.35115 D62 -2.82045 0.00001 0.00137 0.00200 0.00338 -2.81708 D63 -0.79802 0.00001 0.00139 0.00189 0.00329 -0.79474 D64 2.28694 0.00001 0.00033 -0.00015 0.00018 2.28712 D65 -1.98377 0.00001 0.00032 -0.00017 0.00015 -1.98362 D66 0.14606 0.00001 0.00017 -0.00021 -0.00004 0.14602 D67 -1.87913 0.00000 0.00068 -0.00030 0.00038 -1.87874 D68 0.13334 0.00000 0.00067 -0.00032 0.00035 0.13370 D69 2.26318 0.00000 0.00053 -0.00037 0.00016 2.26334 D70 0.17622 0.00001 0.00091 -0.00024 0.00067 0.17689 D71 2.18869 0.00001 0.00091 -0.00027 0.00064 2.18933 D72 -1.96466 0.00001 0.00076 -0.00031 0.00045 -1.96421 D73 1.40694 0.00000 -0.00038 0.00023 -0.00015 1.40679 D74 -2.85563 0.00000 -0.00033 0.00017 -0.00016 -2.85579 D75 -0.70542 0.00001 -0.00036 0.00029 -0.00007 -0.70549 D76 -0.73936 0.00000 -0.00055 0.00013 -0.00042 -0.73979 D77 1.28126 -0.00001 -0.00050 0.00007 -0.00043 1.28083 D78 -2.85172 0.00001 -0.00053 0.00018 -0.00034 -2.85206 D79 -2.75249 0.00001 -0.00046 0.00021 -0.00024 -2.75274 D80 -0.73187 0.00000 -0.00041 0.00015 -0.00025 -0.73212 D81 1.41834 0.00002 -0.00043 0.00027 -0.00016 1.41817 D82 0.17743 -0.00001 0.00028 0.00002 0.00029 0.17772 D83 2.29580 0.00000 0.00005 0.00021 0.00026 2.29607 D84 -1.91775 -0.00001 -0.00006 0.00016 0.00010 -1.91765 D85 -1.94364 0.00000 0.00026 0.00009 0.00035 -1.94329 D86 0.17473 0.00001 0.00003 0.00029 0.00032 0.17505 D87 2.24436 0.00000 -0.00007 0.00023 0.00016 2.24452 D88 2.32293 0.00000 0.00026 0.00010 0.00035 2.32329 D89 -1.84188 0.00001 0.00003 0.00030 0.00032 -1.84156 D90 0.22776 0.00000 -0.00008 0.00024 0.00016 0.22792 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.009626 0.001800 NO RMS Displacement 0.002053 0.001200 NO Predicted change in Energy=-7.570784D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514154 0.099097 0.399424 2 6 0 0.877805 0.139683 0.838182 3 6 0 -1.291257 -0.947824 0.746777 4 1 0 -0.894498 -1.770538 1.341123 5 6 0 1.690137 -0.963680 0.964433 6 1 0 2.513720 -0.984451 1.670328 7 6 0 -1.043410 1.247435 -0.422140 8 1 0 -0.645179 2.209481 -0.038457 9 1 0 -0.648557 1.144846 -1.454667 10 6 0 -2.577418 1.301911 -0.450427 11 1 0 -2.916038 2.014953 -1.223568 12 1 0 -2.953383 1.689331 0.516386 13 6 0 -3.167893 -0.088993 -0.712934 14 1 0 -4.269911 -0.034892 -0.767734 15 1 0 -2.825334 -0.460346 -1.697745 16 6 0 -2.739690 -1.071512 0.387606 17 1 0 -3.346057 -0.898538 1.302715 18 1 0 -2.962333 -2.109819 0.069906 19 6 0 1.760004 1.341581 0.654719 20 1 0 2.347248 1.599096 1.551928 21 1 0 1.195275 2.247672 0.378665 22 6 0 2.722955 0.893138 -0.511829 23 1 0 2.749462 1.691353 -1.272246 24 1 0 3.741465 0.816870 -0.090896 25 6 0 2.393253 -0.452065 -1.235866 26 1 0 1.595977 -0.256797 -1.975430 27 1 0 3.287654 -0.768765 -1.796320 28 6 0 1.906828 -1.657121 -0.334387 29 1 0 1.001197 -2.109647 -0.771369 30 1 0 2.669321 -2.448303 -0.276165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460036 0.000000 3 C 1.349291 2.428138 0.000000 4 H 2.127674 2.653856 1.089735 0.000000 5 C 2.511500 1.375948 2.989370 2.733725 0.000000 6 H 3.457933 2.152293 3.915627 3.513156 1.084900 7 C 1.507899 2.550802 2.499392 3.498491 3.779404 8 H 2.159311 2.715149 3.317014 4.219710 4.065518 9 H 2.132911 2.932113 3.104624 4.046776 3.970821 10 C 2.534969 3.866504 2.854614 3.934694 5.034557 11 H 3.474716 4.707515 3.911550 4.999421 5.905629 12 H 2.914166 4.145234 3.125753 4.109732 5.366703 13 C 2.883583 4.338885 2.527868 3.495006 5.213358 14 H 3.935216 5.395222 3.464041 4.342023 6.275765 15 H 3.170590 4.528155 2.926895 3.831376 5.265929 16 C 2.514652 3.841390 1.497419 2.191476 4.468526 17 H 3.135425 4.374323 2.129249 2.602307 5.047963 18 H 3.313831 4.516322 2.144967 2.450928 4.874351 19 C 2.603985 1.502163 3.815762 4.147628 2.327023 20 H 3.430143 2.190567 4.513733 4.680576 2.710123 21 H 2.745715 2.180724 4.065654 4.630280 3.301635 22 C 3.455395 2.407240 4.592072 4.859482 2.587245 23 H 3.997618 3.219423 5.231550 5.665054 3.629615 24 H 4.343490 3.085826 5.398530 5.498865 2.914108 25 C 3.380972 2.635986 4.213343 4.380474 2.365891 26 H 3.196756 2.930764 4.027909 4.415134 3.025119 27 H 4.475290 3.684189 5.240785 5.323297 3.195592 28 C 3.079600 2.379561 3.449604 3.266133 1.488203 29 H 2.923285 2.768640 2.984953 2.858545 2.191093 30 H 4.132817 3.339007 4.357065 3.971875 2.168407 6 7 8 9 10 6 H 0.000000 7 C 4.691792 0.000000 8 H 4.806224 1.109654 0.000000 9 H 4.929452 1.110201 1.771753 0.000000 10 C 5.970322 1.535236 2.174156 2.180292 0.000000 11 H 6.844950 2.176719 2.568878 2.439665 1.104916 12 H 6.194345 2.173500 2.430271 3.081192 1.107327 13 C 6.225955 2.526664 3.478792 2.901652 1.533683 14 H 7.270727 3.489142 4.325245 3.870125 2.179967 15 H 6.334358 2.778297 3.825479 2.715527 2.173204 16 C 5.408445 2.985058 3.915791 3.560765 2.522254 17 H 5.871926 3.589222 4.330505 4.365213 2.916554 18 H 5.815064 3.898145 4.902785 4.274428 3.472579 19 C 2.647636 3.004600 2.649273 3.207706 4.476176 20 H 2.591611 3.939184 3.443328 4.268583 5.324479 21 H 3.722003 2.579433 1.887517 2.824367 3.976817 22 C 2.886334 3.784056 3.647076 3.509899 5.316467 23 H 3.984249 3.912240 3.648874 3.446517 5.403953 24 H 2.802503 4.815614 4.602690 4.608659 6.347662 25 C 2.957010 3.919324 4.213037 3.442471 5.329251 26 H 3.829267 3.412007 3.854500 2.696985 4.708761 27 H 3.558530 4.971071 5.237098 4.390033 6.363820 28 C 2.199928 4.141021 4.642297 3.954243 5.373807 29 H 3.084750 3.946186 4.680019 3.712184 4.954616 30 H 2.440473 5.240626 5.721657 5.030695 6.451569 11 12 13 14 15 11 H 0.000000 12 H 1.770555 0.000000 13 C 2.179625 2.172482 0.000000 14 H 2.498523 2.520944 1.104705 0.000000 15 H 2.521939 3.088671 1.106844 1.769954 0.000000 16 C 3.486150 2.772093 1.536193 2.179672 2.174752 17 H 3.880136 2.733052 2.179437 2.426140 3.076674 18 H 4.323073 3.825306 2.176886 2.591665 2.421594 19 C 5.083971 4.728222 5.310479 6.346490 5.459519 20 H 5.964771 5.401590 6.196453 7.199829 6.446493 21 H 4.418621 4.188327 5.068415 6.032627 5.273531 22 C 5.793383 5.823398 5.975544 7.058818 5.832823 23 H 5.674944 5.976760 6.204640 7.246107 5.990760 24 H 6.858623 6.778715 6.996196 8.084910 6.880123 25 C 5.854477 6.020173 5.597466 6.692603 5.238993 26 H 5.107291 5.540148 4.931178 5.993031 4.434696 27 H 6.823703 7.095167 6.581026 7.662464 6.121557 28 C 6.126566 5.961897 5.324953 6.400901 5.067975 29 H 5.706272 5.632873 4.633333 5.664733 4.268571 30 H 7.212105 7.025877 6.311116 7.363364 6.013658 16 17 18 19 20 16 C 0.000000 17 H 1.111317 0.000000 18 H 1.108416 1.770385 0.000000 19 C 5.112887 5.613368 5.878319 0.000000 20 H 5.862144 6.222058 6.644102 1.102793 0.000000 21 H 5.147913 5.601447 6.030652 1.102780 1.767551 22 C 5.874464 6.582977 6.455902 1.577723 2.213283 23 H 6.365479 7.105865 6.991058 2.194211 2.854162 24 H 6.767594 7.424133 7.316576 2.181159 2.292289 25 C 5.419085 6.291535 5.756344 2.681880 3.461383 26 H 5.004569 5.965046 5.328723 3.082110 4.055984 27 H 6.417949 7.323045 6.659097 3.576991 4.207361 28 C 4.738602 5.554130 4.906845 3.161029 3.788813 29 H 4.051566 4.966611 4.051829 3.810577 4.578683 30 H 5.620814 6.409322 5.652421 4.007072 4.452762 21 22 23 24 25 21 H 0.000000 22 C 2.227453 0.000000 23 H 2.334629 1.102762 0.000000 24 H 2.958169 1.104701 1.773239 0.000000 25 C 3.366071 1.562851 2.173119 2.176885 0.000000 26 H 3.460446 2.175904 2.370714 3.050795 1.104868 27 H 4.267024 2.175022 2.572252 2.372478 1.101980 28 C 4.032636 2.683536 3.577973 3.089630 1.581592 29 H 4.510706 3.471100 4.213658 4.066524 2.213856 30 H 4.965258 3.350170 4.258562 3.441681 2.232086 26 27 28 29 30 26 H 0.000000 27 H 1.776503 0.000000 28 C 2.179578 2.198432 0.000000 29 H 2.288358 2.841897 1.102680 0.000000 30 H 2.973595 2.348202 1.100342 1.772725 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513002 0.002685 -0.436033 2 6 0 0.877961 0.009398 -0.879744 3 6 0 -1.262447 1.115624 -0.578463 4 1 0 -0.843912 2.024638 -1.009791 5 6 0 1.718618 1.095773 -0.800255 6 1 0 2.543291 1.227261 -1.492811 7 6 0 -1.072653 -1.265236 0.158045 8 1 0 -0.698907 -2.148313 -0.400365 9 1 0 -0.676498 -1.367850 1.190070 10 6 0 -2.607588 -1.284838 0.181271 11 1 0 -2.965386 -2.121107 0.808546 12 1 0 -2.992281 -1.474709 -0.839578 13 6 0 -3.162314 0.046968 0.701613 14 1 0 -4.265424 0.011735 0.749368 15 1 0 -2.811450 0.218546 1.737256 16 6 0 -2.707630 1.206856 -0.197171 17 1 0 -3.317181 1.223778 -1.126250 18 1 0 -2.903803 2.172687 0.310049 19 6 0 1.728664 -1.227735 -0.927698 20 1 0 2.310126 -1.327675 -1.859399 21 1 0 1.140439 -2.154755 -0.824022 22 6 0 2.701487 -1.030322 0.298619 23 1 0 2.706514 -1.957176 0.896114 24 1 0 3.722118 -0.902655 -0.104342 25 6 0 2.405727 0.163555 1.262823 26 1 0 1.602814 -0.146262 1.955699 27 1 0 3.307337 0.346798 1.869354 28 6 0 1.951591 1.528078 0.604588 29 1 0 1.057415 1.913796 1.121863 30 1 0 2.734296 2.296432 0.692663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7983364 0.6150267 0.5482768 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6228924513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Extension\IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000114 -0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669708787258E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004637 -0.000010614 -0.000050717 2 6 0.000080471 0.000037363 -0.000018630 3 6 -0.000007780 -0.000014307 -0.000017893 4 1 -0.000014630 0.000009949 0.000036862 5 6 0.000015692 -0.000011418 0.000051026 6 1 -0.000017850 -0.000014087 -0.000008520 7 6 0.000013547 0.000000501 0.000003642 8 1 -0.000000213 -0.000002631 0.000009615 9 1 -0.000003955 0.000012209 0.000006311 10 6 -0.000006012 -0.000002462 -0.000019671 11 1 -0.000001042 -0.000007213 0.000009945 12 1 -0.000001408 0.000001294 0.000002035 13 6 -0.000010589 0.000004394 0.000010666 14 1 0.000015657 -0.000000260 0.000002191 15 1 -0.000005478 -0.000001049 0.000001344 16 6 -0.000013386 0.000024420 0.000032511 17 1 -0.000000649 -0.000017935 -0.000019776 18 1 0.000012545 -0.000004964 -0.000013930 19 6 -0.000071692 0.000029199 -0.000016091 20 1 0.000011545 -0.000004926 0.000000715 21 1 0.000022878 -0.000013293 0.000014814 22 6 -0.000003455 -0.000024580 -0.000003267 23 1 -0.000006292 -0.000004484 0.000002753 24 1 0.000000443 0.000001004 0.000006518 25 6 0.000006796 -0.000014333 0.000005046 26 1 -0.000002574 -0.000000051 0.000000657 27 1 -0.000005670 -0.000000409 0.000004111 28 6 -0.000029874 0.000030879 -0.000035705 29 1 0.000011912 -0.000007234 -0.000000962 30 1 0.000015700 0.000005039 0.000004400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080471 RMS 0.000019235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030586 RMS 0.000008178 Search for a local minimum. Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.54D-07 DEPred=-7.57D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.12D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00112 0.00325 0.00460 0.00589 0.00867 Eigenvalues --- 0.01275 0.01480 0.01605 0.01762 0.01923 Eigenvalues --- 0.02504 0.02668 0.02921 0.03203 0.03674 Eigenvalues --- 0.04130 0.04190 0.04721 0.04863 0.04978 Eigenvalues --- 0.05237 0.05341 0.05464 0.05721 0.05911 Eigenvalues --- 0.06063 0.06805 0.07280 0.07421 0.07530 Eigenvalues --- 0.07916 0.07974 0.07997 0.08033 0.08988 Eigenvalues --- 0.09034 0.09469 0.09524 0.09567 0.10947 Eigenvalues --- 0.11758 0.12198 0.12525 0.13643 0.16011 Eigenvalues --- 0.16385 0.18653 0.19122 0.19395 0.22172 Eigenvalues --- 0.22637 0.23179 0.24771 0.25126 0.26003 Eigenvalues --- 0.26165 0.27931 0.28088 0.28309 0.30984 Eigenvalues --- 0.32052 0.32127 0.32499 0.32610 0.32730 Eigenvalues --- 0.32762 0.32881 0.32962 0.33112 0.33142 Eigenvalues --- 0.33182 0.33197 0.33347 0.33385 0.33404 Eigenvalues --- 0.33456 0.33570 0.33817 0.34860 0.35174 Eigenvalues --- 0.35642 0.39591 0.49718 0.55727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.99560509D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20787 -0.13400 -0.14217 0.05655 0.01174 Iteration 1 RMS(Cart)= 0.00091561 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75907 0.00003 0.00010 0.00001 0.00011 2.75918 R2 2.54979 0.00002 -0.00003 0.00006 0.00003 2.54982 R3 2.84952 0.00000 0.00000 -0.00001 -0.00001 2.84951 R4 2.60017 0.00001 -0.00005 0.00004 0.00000 2.60016 R5 2.83868 -0.00003 0.00000 -0.00009 -0.00010 2.83858 R6 2.05930 0.00001 0.00000 0.00003 0.00003 2.05933 R7 2.82971 0.00000 0.00001 -0.00002 -0.00001 2.82970 R8 2.05016 -0.00002 -0.00004 -0.00003 -0.00007 2.05009 R9 2.81230 0.00001 0.00001 0.00005 0.00006 2.81236 R10 2.09694 0.00000 -0.00010 0.00005 -0.00004 2.09690 R11 2.09798 -0.00001 0.00009 -0.00007 0.00002 2.09800 R12 2.90118 0.00001 -0.00001 0.00004 0.00004 2.90121 R13 2.08799 -0.00001 -0.00003 -0.00003 -0.00006 2.08793 R14 2.09254 0.00000 0.00000 0.00001 0.00001 2.09255 R15 2.89824 0.00000 0.00003 -0.00003 0.00000 2.89824 R16 2.08759 -0.00002 0.00002 -0.00006 -0.00004 2.08755 R17 2.09163 0.00000 -0.00002 0.00000 -0.00002 2.09161 R18 2.90298 -0.00001 0.00003 -0.00004 -0.00001 2.90297 R19 2.10009 -0.00002 -0.00002 -0.00005 -0.00007 2.10001 R20 2.09460 0.00001 0.00004 0.00001 0.00005 2.09465 R21 2.08398 0.00001 -0.00009 0.00005 -0.00004 2.08394 R22 2.08395 -0.00003 0.00005 -0.00008 -0.00003 2.08392 R23 2.98146 0.00000 0.00000 -0.00001 -0.00002 2.98145 R24 2.08392 -0.00001 -0.00002 -0.00001 -0.00002 2.08389 R25 2.08758 0.00000 0.00000 0.00001 0.00002 2.08760 R26 2.95336 -0.00001 0.00000 -0.00003 -0.00003 2.95334 R27 2.08790 0.00000 -0.00001 0.00001 0.00000 2.08790 R28 2.08244 -0.00001 -0.00001 -0.00002 -0.00002 2.08242 R29 2.98878 -0.00003 0.00001 -0.00010 -0.00009 2.98869 R30 2.08376 -0.00001 0.00003 -0.00003 0.00000 2.08376 R31 2.07935 0.00001 -0.00006 0.00005 -0.00001 2.07933 A1 2.08666 0.00001 0.00001 -0.00001 0.00000 2.08666 A2 2.06824 0.00000 0.00002 0.00003 0.00004 2.06828 A3 2.12822 0.00000 -0.00003 -0.00002 -0.00004 2.12818 A4 2.17503 -0.00001 -0.00021 0.00000 -0.00021 2.17482 A5 2.14771 -0.00001 -0.00013 0.00000 -0.00013 2.14758 A6 1.88188 0.00002 0.00008 0.00011 0.00019 1.88207 A7 2.11355 0.00001 -0.00003 0.00003 0.00000 2.11356 A8 2.16450 0.00000 0.00004 0.00007 0.00012 2.16462 A9 2.00494 -0.00001 -0.00001 -0.00011 -0.00012 2.00482 A10 2.12143 0.00001 0.00011 0.00004 0.00015 2.12158 A11 1.96009 -0.00001 0.00000 -0.00008 -0.00009 1.96000 A12 2.03577 0.00000 0.00004 0.00000 0.00005 2.03582 A13 1.92399 0.00000 0.00000 -0.00004 -0.00004 1.92395 A14 1.88759 0.00001 0.00001 0.00013 0.00014 1.88773 A15 1.96901 0.00000 -0.00003 -0.00013 -0.00015 1.96886 A16 1.84840 0.00000 -0.00003 0.00000 -0.00003 1.84837 A17 1.91155 0.00000 0.00005 0.00001 0.00005 1.91161 A18 1.91933 0.00000 0.00000 0.00003 0.00003 1.91936 A19 1.91985 0.00000 0.00003 0.00006 0.00009 1.91995 A20 1.91302 0.00000 0.00001 -0.00003 -0.00002 1.91300 A21 1.93443 0.00000 -0.00011 0.00004 -0.00006 1.93437 A22 1.85574 0.00000 0.00000 -0.00002 -0.00002 1.85572 A23 1.92570 0.00000 0.00009 -0.00003 0.00006 1.92576 A24 1.91349 0.00000 -0.00002 -0.00002 -0.00005 1.91344 A25 1.92639 0.00000 0.00003 -0.00003 -0.00001 1.92638 A26 1.91496 0.00000 0.00002 0.00000 0.00001 1.91497 A27 1.92847 0.00000 -0.00009 0.00014 0.00005 1.92852 A28 1.85567 0.00000 -0.00002 -0.00003 -0.00005 1.85562 A29 1.92296 0.00000 0.00005 -0.00007 -0.00002 1.92293 A30 1.91407 0.00000 0.00002 -0.00001 0.00001 1.91408 A31 1.96994 0.00000 -0.00003 0.00012 0.00010 1.97004 A32 1.89380 0.00001 0.00011 0.00012 0.00023 1.89403 A33 1.91816 -0.00001 -0.00010 -0.00018 -0.00028 1.91789 A34 1.91589 -0.00001 0.00002 0.00006 0.00007 1.91596 A35 1.91537 0.00000 -0.00001 -0.00012 -0.00013 1.91524 A36 1.84650 0.00000 0.00000 0.00000 0.00000 1.84650 A37 1.98254 0.00000 0.00002 0.00001 0.00003 1.98257 A38 1.96842 0.00002 0.00000 0.00012 0.00012 1.96855 A39 1.79397 -0.00002 -0.00011 -0.00013 -0.00024 1.79374 A40 1.85927 0.00000 0.00004 0.00001 0.00005 1.85932 A41 1.92081 0.00000 -0.00002 -0.00005 -0.00007 1.92074 A42 1.94014 0.00001 0.00008 0.00003 0.00011 1.94025 A43 1.89524 -0.00001 0.00002 -0.00005 -0.00003 1.89521 A44 1.87613 -0.00001 -0.00001 -0.00003 -0.00004 1.87609 A45 2.04703 0.00002 0.00002 0.00003 0.00005 2.04708 A46 1.86561 0.00000 -0.00001 0.00004 0.00004 1.86564 A47 1.88456 -0.00001 0.00001 -0.00003 -0.00002 1.88454 A48 1.88768 0.00000 -0.00004 0.00004 0.00000 1.88768 A49 1.88622 0.00000 0.00001 0.00002 0.00003 1.88624 A50 1.88784 0.00000 0.00001 0.00000 0.00000 1.88785 A51 2.04501 0.00000 -0.00002 0.00000 -0.00002 2.04499 A52 1.87133 0.00000 0.00000 0.00002 0.00002 1.87136 A53 1.86947 0.00000 -0.00002 0.00001 -0.00001 1.86946 A54 1.89709 0.00000 0.00001 -0.00004 -0.00002 1.89707 A55 1.75911 0.00001 0.00004 0.00004 0.00009 1.75920 A56 2.00149 0.00001 0.00003 0.00009 0.00012 2.00161 A57 1.97117 -0.00001 -0.00003 -0.00008 -0.00011 1.97106 A58 1.91708 -0.00001 -0.00003 0.00003 0.00000 1.91707 A59 1.94431 0.00000 0.00001 -0.00010 -0.00009 1.94422 A60 1.87027 0.00000 -0.00002 0.00001 -0.00001 1.87026 D1 0.61169 0.00000 0.00011 -0.00005 0.00005 0.61174 D2 -2.99663 0.00001 -0.00062 0.00028 -0.00034 -2.99696 D3 -2.54135 -0.00001 0.00008 -0.00055 -0.00048 -2.54183 D4 0.13352 0.00000 -0.00065 -0.00022 -0.00087 0.13265 D5 -0.01173 0.00001 0.00082 0.00013 0.00096 -0.01078 D6 3.10788 0.00000 0.00091 -0.00013 0.00077 3.10865 D7 -3.14147 0.00002 0.00085 0.00065 0.00151 -3.13996 D8 -0.02186 0.00001 0.00094 0.00038 0.00132 -0.02053 D9 -0.69139 0.00000 -0.00040 0.00072 0.00032 -0.69106 D10 1.32194 0.00000 -0.00043 0.00078 0.00034 1.32229 D11 -2.83441 0.00000 -0.00044 0.00083 0.00039 -2.83402 D12 2.43847 -0.00001 -0.00043 0.00021 -0.00022 2.43825 D13 -1.83139 -0.00001 -0.00046 0.00026 -0.00020 -1.83159 D14 0.29545 -0.00001 -0.00047 0.00032 -0.00016 0.29529 D15 -2.65980 0.00000 -0.00041 0.00020 -0.00020 -2.66001 D16 1.09013 0.00001 -0.00065 0.00027 -0.00039 1.08974 D17 0.88911 0.00000 0.00026 -0.00007 0.00019 0.88930 D18 -1.64415 0.00000 0.00001 0.00000 0.00001 -1.64413 D19 2.35113 0.00001 0.00101 0.00005 0.00105 2.35218 D20 0.23334 0.00000 0.00094 -0.00007 0.00087 0.23421 D21 -1.85740 0.00000 0.00092 -0.00008 0.00083 -1.85657 D22 -1.18997 0.00001 0.00033 0.00031 0.00064 -1.18933 D23 2.97543 0.00000 0.00026 0.00020 0.00046 2.97589 D24 0.88469 0.00000 0.00024 0.00018 0.00042 0.88511 D25 0.26249 -0.00001 -0.00069 -0.00099 -0.00168 0.26082 D26 -1.86495 -0.00001 -0.00077 -0.00122 -0.00200 -1.86695 D27 2.40683 -0.00001 -0.00079 -0.00119 -0.00198 2.40485 D28 -2.89984 -0.00001 -0.00061 -0.00124 -0.00185 -2.90169 D29 1.25589 -0.00001 -0.00069 -0.00148 -0.00217 1.25373 D30 -0.75551 -0.00001 -0.00071 -0.00144 -0.00215 -0.75766 D31 0.91699 -0.00001 -0.00032 -0.00027 -0.00058 0.91640 D32 -1.14060 -0.00001 -0.00033 -0.00036 -0.00069 -1.14129 D33 2.99301 -0.00001 -0.00029 -0.00039 -0.00068 2.99233 D34 -1.64836 -0.00001 -0.00058 -0.00022 -0.00080 -1.64916 D35 2.57724 -0.00001 -0.00058 -0.00032 -0.00090 2.57634 D36 0.42767 -0.00001 -0.00055 -0.00035 -0.00090 0.42677 D37 -2.93437 0.00000 -0.00021 -0.00041 -0.00062 -2.93499 D38 1.31438 0.00000 -0.00024 -0.00041 -0.00064 1.31373 D39 -0.80003 0.00000 -0.00015 -0.00039 -0.00053 -0.80056 D40 1.19887 0.00000 -0.00022 -0.00028 -0.00051 1.19836 D41 -0.83558 0.00000 -0.00025 -0.00028 -0.00053 -0.83611 D42 -2.94998 0.00001 -0.00016 -0.00026 -0.00042 -2.95040 D43 -0.82554 0.00000 -0.00021 -0.00031 -0.00052 -0.82606 D44 -2.85999 0.00000 -0.00024 -0.00030 -0.00054 -2.86053 D45 1.30879 0.00001 -0.00015 -0.00028 -0.00043 1.30836 D46 -3.10628 0.00000 0.00035 -0.00020 0.00015 -3.10613 D47 -1.06696 0.00000 0.00035 -0.00026 0.00010 -1.06686 D48 1.04561 0.00000 0.00032 -0.00018 0.00015 1.04576 D49 -0.97536 0.00000 0.00038 -0.00012 0.00026 -0.97510 D50 1.06397 0.00000 0.00038 -0.00017 0.00021 1.06418 D51 -3.10665 0.00001 0.00036 -0.00009 0.00026 -3.10639 D52 1.06277 0.00000 0.00042 -0.00018 0.00024 1.06301 D53 3.10210 0.00000 0.00042 -0.00023 0.00019 3.10229 D54 -1.06852 0.00000 0.00040 -0.00015 0.00024 -1.06828 D55 -0.76194 0.00000 0.00006 0.00085 0.00091 -0.76104 D56 1.35301 0.00001 0.00020 0.00113 0.00132 1.35433 D57 -2.90783 0.00001 0.00021 0.00109 0.00129 -2.90654 D58 -2.89525 0.00000 0.00005 0.00085 0.00090 -2.89435 D59 -0.78030 0.00001 0.00019 0.00113 0.00131 -0.77898 D60 1.24204 0.00000 0.00020 0.00109 0.00128 1.24333 D61 1.35115 0.00000 0.00003 0.00093 0.00096 1.35212 D62 -2.81708 0.00001 0.00017 0.00121 0.00138 -2.81570 D63 -0.79474 0.00001 0.00018 0.00117 0.00135 -0.79339 D64 2.28712 0.00001 -0.00009 -0.00011 -0.00020 2.28692 D65 -1.98362 0.00000 -0.00009 -0.00010 -0.00019 -1.98382 D66 0.14602 0.00001 -0.00014 -0.00004 -0.00018 0.14583 D67 -1.87874 0.00000 -0.00015 -0.00019 -0.00034 -1.87908 D68 0.13370 0.00000 -0.00015 -0.00018 -0.00033 0.13337 D69 2.26334 0.00000 -0.00020 -0.00012 -0.00032 2.26302 D70 0.17689 0.00000 -0.00007 -0.00019 -0.00026 0.17663 D71 2.18933 -0.00001 -0.00007 -0.00018 -0.00025 2.18908 D72 -1.96421 0.00000 -0.00012 -0.00012 -0.00024 -1.96446 D73 1.40679 0.00000 -0.00010 -0.00010 -0.00020 1.40659 D74 -2.85579 0.00000 -0.00008 -0.00007 -0.00016 -2.85594 D75 -0.70549 0.00000 -0.00007 -0.00013 -0.00020 -0.70569 D76 -0.73979 0.00000 -0.00015 -0.00003 -0.00018 -0.73997 D77 1.28083 0.00000 -0.00014 0.00000 -0.00014 1.28069 D78 -2.85206 0.00000 -0.00012 -0.00005 -0.00018 -2.85224 D79 -2.75274 0.00000 -0.00013 -0.00008 -0.00021 -2.75295 D80 -0.73212 0.00000 -0.00011 -0.00005 -0.00017 -0.73229 D81 1.41817 0.00000 -0.00010 -0.00011 -0.00021 1.41796 D82 0.17772 -0.00001 0.00025 0.00018 0.00042 0.17814 D83 2.29607 0.00000 0.00029 0.00031 0.00060 2.29667 D84 -1.91765 0.00000 0.00026 0.00028 0.00054 -1.91711 D85 -1.94329 -0.00001 0.00026 0.00015 0.00040 -1.94289 D86 0.17505 0.00000 0.00030 0.00028 0.00059 0.17563 D87 2.24452 0.00000 0.00027 0.00026 0.00052 2.24504 D88 2.32329 -0.00001 0.00026 0.00014 0.00039 2.32368 D89 -1.84156 0.00000 0.00030 0.00027 0.00058 -1.84098 D90 0.22792 0.00000 0.00027 0.00025 0.00051 0.22843 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004485 0.001800 NO RMS Displacement 0.000916 0.001200 YES Predicted change in Energy=-1.590059D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513859 0.099357 0.399431 2 6 0 0.878044 0.140084 0.838544 3 6 0 -1.291025 -0.947522 0.746830 4 1 0 -0.894625 -1.769678 1.342215 5 6 0 1.690175 -0.963389 0.965099 6 1 0 2.513719 -0.984288 1.670979 7 6 0 -1.043191 1.247797 -0.421935 8 1 0 -0.644977 2.209759 -0.038091 9 1 0 -0.648455 1.145508 -1.454550 10 6 0 -2.577232 1.302075 -0.449959 11 1 0 -2.916152 2.015613 -1.222463 12 1 0 -2.953096 1.688691 0.517222 13 6 0 -3.167462 -0.088775 -0.713309 14 1 0 -4.269469 -0.034829 -0.768070 15 1 0 -2.824894 -0.459457 -1.698358 16 6 0 -2.739124 -1.071938 0.386596 17 1 0 -3.346403 -0.900624 1.301367 18 1 0 -2.960443 -2.110137 0.067532 19 6 0 1.760198 1.341875 0.654574 20 1 0 2.348030 1.599330 1.551390 21 1 0 1.195514 2.248040 0.378732 22 6 0 2.722418 0.892941 -0.512376 23 1 0 2.748505 1.690880 -1.273078 24 1 0 3.741165 0.816763 -0.091979 25 6 0 2.392244 -0.452475 -1.235773 26 1 0 1.594413 -0.257487 -1.974810 27 1 0 3.286246 -0.769320 -1.796755 28 6 0 1.906554 -1.657238 -0.333591 29 1 0 1.000974 -2.110327 -0.770095 30 1 0 2.669396 -2.448071 -0.275306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460093 0.000000 3 C 1.349307 2.428200 0.000000 4 H 2.127703 2.653909 1.089750 0.000000 5 C 2.511409 1.375946 2.989221 2.733772 0.000000 6 H 3.457941 2.152347 3.915543 3.513081 1.084863 7 C 1.507895 2.550878 2.499372 3.498493 3.779484 8 H 2.159262 2.715075 3.316912 4.219418 4.065488 9 H 2.133024 2.932465 3.104794 4.047320 3.971314 10 C 2.534856 3.866443 2.854351 3.934300 5.034429 11 H 3.474707 4.707577 3.911435 4.999257 5.905771 12 H 2.913715 4.144763 3.124872 4.108313 5.366012 13 C 2.883607 4.338979 2.527938 3.495196 5.213313 14 H 3.935184 5.395247 3.463967 4.341955 6.275624 15 H 3.170784 4.528473 2.927441 3.832454 5.266289 16 C 2.514737 3.841504 1.497411 2.191398 4.468236 17 H 3.136361 4.375298 2.129388 2.601565 5.048181 18 H 3.313276 4.515743 2.144779 2.451190 4.873285 19 C 2.603898 1.502112 3.815732 4.147614 2.327138 20 H 3.430356 2.190528 4.514033 4.680682 2.709989 21 H 2.745764 2.180755 4.065709 4.630231 3.301786 22 C 3.454657 2.406967 4.591364 4.859223 2.587357 23 H 3.996654 3.219089 5.230582 5.664593 3.629689 24 H 4.342969 3.085649 5.398077 5.498831 2.914260 25 C 3.379918 2.635663 4.212156 4.380018 2.365961 26 H 3.195179 2.930223 4.026068 4.414147 3.024985 27 H 4.474218 3.683918 5.239560 5.322925 3.195769 28 C 3.079180 2.379517 3.448988 3.266126 1.488235 29 H 2.923220 2.768968 2.984365 2.858530 2.191202 30 H 4.132526 3.338885 4.356758 3.972259 2.168354 6 7 8 9 10 6 H 0.000000 7 C 4.691919 0.000000 8 H 4.806269 1.109631 0.000000 9 H 4.929940 1.110213 1.771722 0.000000 10 C 5.970227 1.535256 2.174197 2.180343 0.000000 11 H 6.845066 2.176780 2.568787 2.439959 1.104883 12 H 6.193710 2.173509 2.430493 3.081283 1.107332 13 C 6.225961 2.526628 3.478808 2.901429 1.533685 14 H 7.270631 3.489099 4.325273 3.869909 2.179949 15 H 6.334720 2.778208 3.825342 2.715188 2.173208 16 C 5.408298 2.985144 3.916037 3.560587 2.522294 17 H 5.872363 3.590302 4.332013 4.365851 2.917301 18 H 5.814209 3.897583 4.902453 4.273318 3.472440 19 C 2.648001 3.004449 2.649127 3.207580 4.476033 20 H 2.591687 3.939286 3.443424 4.268554 5.324656 21 H 3.722300 2.579410 1.887489 2.824309 3.976831 22 C 2.886967 3.783373 3.646684 3.509168 5.315785 23 H 3.984861 3.911230 3.648307 3.445242 5.402977 24 H 2.803289 4.815052 4.602346 4.607975 6.347110 25 C 2.957497 3.918605 4.212676 3.441984 5.328380 26 H 3.829509 3.410902 3.853966 2.696205 4.707443 27 H 3.559239 4.970203 5.236633 4.389253 6.362775 28 C 2.199957 4.141018 4.642338 3.954744 5.373584 29 H 3.084673 3.946748 4.680612 3.713429 4.954849 30 H 2.440270 5.240634 5.721601 5.031158 6.451449 11 12 13 14 15 11 H 0.000000 12 H 1.770521 0.000000 13 C 2.179643 2.172451 0.000000 14 H 2.498450 2.520979 1.104685 0.000000 15 H 2.522058 3.088652 1.106833 1.769899 0.000000 16 C 3.486170 2.771989 1.536188 2.179634 2.174746 17 H 3.880627 2.733885 2.179457 2.425741 3.076516 18 H 4.322946 3.825359 2.176803 2.592042 2.421051 19 C 5.083841 4.728032 5.310338 6.346347 5.459318 20 H 5.964828 5.401799 6.196710 7.200116 6.446597 21 H 4.418558 4.188438 5.068414 6.032635 5.273379 22 C 5.792934 5.822778 5.974514 7.057806 5.831655 23 H 5.674183 5.976071 6.203158 7.244658 5.988955 24 H 6.858215 6.778238 6.995368 8.084093 6.879122 25 C 5.854118 6.019156 5.596032 6.691158 5.237610 26 H 5.106683 5.538743 4.929026 5.990902 4.432549 27 H 6.823152 7.094061 6.579312 7.660712 6.119782 28 C 6.126861 5.961151 5.324463 6.400332 5.067926 29 H 5.707179 5.632441 4.633115 5.664386 4.268994 30 H 7.212484 7.025191 6.310866 7.363043 6.013891 16 17 18 19 20 16 C 0.000000 17 H 1.111280 0.000000 18 H 1.108441 1.770377 0.000000 19 C 5.112945 5.614670 5.877538 0.000000 20 H 5.862726 6.224055 6.643935 1.102774 0.000000 21 H 5.148174 5.603066 6.030135 1.102765 1.767554 22 C 5.873443 6.583094 6.453656 1.577714 2.213206 23 H 6.364098 7.105741 6.988351 2.194173 2.854187 24 H 6.766858 7.424584 7.314625 2.181127 2.292139 25 C 5.417264 6.290468 5.753061 2.681900 3.461234 26 H 5.001911 5.963105 5.324490 3.082062 4.055835 27 H 6.415893 7.321724 6.655410 3.577008 4.207235 28 C 4.737465 5.553298 4.904455 3.161103 3.788574 29 H 4.050249 4.965282 4.049005 3.811011 4.578801 30 H 5.619959 6.408614 5.650383 4.006870 4.452140 21 22 23 24 25 21 H 0.000000 22 C 2.227510 0.000000 23 H 2.334669 1.102749 0.000000 24 H 2.958118 1.104709 1.773259 0.000000 25 C 3.366239 1.562838 2.173081 2.176882 0.000000 26 H 3.460628 2.175912 2.370757 3.050837 1.104867 27 H 4.267126 2.175004 2.572156 2.372524 1.101967 28 C 4.032887 2.683470 3.577906 3.089474 1.581544 29 H 4.511431 3.471226 4.213791 4.066490 2.213812 30 H 4.965234 3.349831 4.258253 3.441138 2.231975 26 27 28 29 30 26 H 0.000000 27 H 1.776507 0.000000 28 C 2.179527 2.198362 0.000000 29 H 2.288345 2.841619 1.102679 0.000000 30 H 2.973644 2.348087 1.100337 1.772715 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512692 0.002456 -0.436108 2 6 0 0.878267 0.008960 -0.880026 3 6 0 -1.262116 1.115392 -0.578822 4 1 0 -0.843846 2.023982 -1.011337 5 6 0 1.718782 1.095465 -0.800849 6 1 0 2.543511 1.226941 -1.493282 7 6 0 -1.072568 -1.265418 0.157846 8 1 0 -0.698823 -2.148475 -0.400550 9 1 0 -0.676670 -1.368234 1.189963 10 6 0 -2.607534 -1.284680 0.180667 11 1 0 -2.965771 -2.121210 0.807286 12 1 0 -2.991993 -1.473801 -0.840416 13 6 0 -3.162002 0.047007 0.701591 14 1 0 -4.265105 0.012006 0.749207 15 1 0 -2.811263 0.217990 1.737365 16 6 0 -2.706989 1.207265 -0.196539 17 1 0 -3.317295 1.225697 -1.125047 18 1 0 -2.901847 2.172777 0.311851 19 6 0 1.728859 -1.228218 -0.927204 20 1 0 2.311018 -1.328339 -1.858427 21 1 0 1.140609 -2.155225 -0.823705 22 6 0 2.700826 -1.030284 0.299696 23 1 0 2.705311 -1.956835 0.897641 24 1 0 3.721748 -0.902923 -0.102647 25 6 0 2.404554 0.164072 1.263127 26 1 0 1.600992 -0.145222 1.955481 27 1 0 3.305706 0.347391 1.870293 28 6 0 1.951308 1.528365 0.603919 29 1 0 1.057159 1.914842 1.120672 30 1 0 2.734389 2.296344 0.691864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7980566 0.6151836 0.5483899 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6342221717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Extension\IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000090 0.000053 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669706638831E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009601 -0.000009371 -0.000002026 2 6 0.000018472 0.000019501 -0.000021870 3 6 0.000007329 0.000007484 0.000001992 4 1 -0.000002762 0.000001292 0.000008528 5 6 0.000011439 -0.000018435 0.000040859 6 1 -0.000011782 -0.000007410 -0.000003106 7 6 0.000007486 -0.000020105 -0.000026896 8 1 -0.000000782 0.000007436 0.000013606 9 1 -0.000009448 0.000009783 0.000015341 10 6 0.000005454 -0.000010484 -0.000006756 11 1 0.000000722 -0.000002517 -0.000001931 12 1 0.000000133 0.000004227 0.000002241 13 6 -0.000009139 0.000014695 0.000010374 14 1 0.000003568 0.000001641 0.000001816 15 1 -0.000000172 -0.000000436 -0.000003067 16 6 -0.000006266 0.000008529 0.000013155 17 1 0.000003799 -0.000008836 -0.000010462 18 1 0.000002619 -0.000008602 -0.000007104 19 6 -0.000062393 0.000017618 -0.000015628 20 1 0.000011672 0.000002110 0.000013761 21 1 0.000022126 -0.000011013 0.000011985 22 6 0.000017954 -0.000010111 -0.000014750 23 1 -0.000002532 0.000001609 -0.000003061 24 1 -0.000000983 0.000000632 0.000002854 25 6 0.000012604 -0.000009381 -0.000000726 26 1 -0.000002723 0.000004020 -0.000003243 27 1 0.000000841 0.000000754 -0.000003806 28 6 -0.000034588 0.000025184 -0.000026574 29 1 0.000010692 -0.000003881 0.000006471 30 1 0.000016263 -0.000005934 0.000008024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062393 RMS 0.000013586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025442 RMS 0.000005411 Search for a local minimum. Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.15D-07 DEPred=-1.59D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 7.59D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00109 0.00325 0.00369 0.00573 0.00830 Eigenvalues --- 0.01284 0.01543 0.01629 0.01751 0.01856 Eigenvalues --- 0.02487 0.02670 0.02962 0.03214 0.03679 Eigenvalues --- 0.04180 0.04195 0.04722 0.04863 0.04983 Eigenvalues --- 0.05222 0.05278 0.05476 0.05720 0.05920 Eigenvalues --- 0.06051 0.06808 0.07289 0.07416 0.07470 Eigenvalues --- 0.07918 0.07975 0.07981 0.08041 0.09001 Eigenvalues --- 0.09036 0.09479 0.09528 0.09567 0.10944 Eigenvalues --- 0.11731 0.12197 0.12527 0.13584 0.15992 Eigenvalues --- 0.16195 0.18651 0.19126 0.19665 0.22150 Eigenvalues --- 0.22633 0.23185 0.24611 0.25116 0.26012 Eigenvalues --- 0.26599 0.28070 0.28145 0.28319 0.30985 Eigenvalues --- 0.32051 0.32124 0.32445 0.32610 0.32747 Eigenvalues --- 0.32804 0.32883 0.32973 0.33139 0.33141 Eigenvalues --- 0.33187 0.33249 0.33341 0.33388 0.33415 Eigenvalues --- 0.33465 0.33554 0.34001 0.34858 0.35345 Eigenvalues --- 0.35925 0.39691 0.50149 0.55909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.52941787D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.63905 -0.64951 -0.11984 0.15941 -0.02910 Iteration 1 RMS(Cart)= 0.00064406 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75918 0.00000 0.00007 -0.00004 0.00003 2.75920 R2 2.54982 0.00000 0.00004 -0.00006 -0.00002 2.54980 R3 2.84951 0.00000 0.00000 -0.00004 -0.00004 2.84947 R4 2.60016 0.00001 0.00005 -0.00003 0.00002 2.60018 R5 2.83858 0.00000 -0.00003 -0.00003 -0.00006 2.83852 R6 2.05933 0.00000 0.00002 0.00000 0.00002 2.05935 R7 2.82970 0.00000 -0.00001 0.00002 0.00001 2.82971 R8 2.05009 -0.00001 -0.00003 -0.00003 -0.00006 2.05003 R9 2.81236 0.00001 0.00009 -0.00004 0.00005 2.81240 R10 2.09690 0.00001 0.00001 0.00002 0.00003 2.09693 R11 2.09800 -0.00002 -0.00002 -0.00005 -0.00007 2.09793 R12 2.90121 0.00000 0.00004 -0.00006 -0.00002 2.90119 R13 2.08793 0.00000 -0.00003 0.00001 -0.00002 2.08791 R14 2.09255 0.00000 0.00001 0.00001 0.00002 2.09257 R15 2.89824 -0.00001 -0.00002 -0.00001 -0.00003 2.89822 R16 2.08755 0.00000 -0.00004 0.00003 -0.00001 2.08754 R17 2.09161 0.00000 -0.00001 0.00002 0.00001 2.09162 R18 2.90297 0.00000 -0.00003 0.00007 0.00004 2.90302 R19 2.10001 -0.00001 -0.00005 -0.00002 -0.00007 2.09995 R20 2.09465 0.00001 0.00001 0.00006 0.00007 2.09472 R21 2.08394 0.00002 0.00003 0.00003 0.00005 2.08399 R22 2.08392 -0.00002 -0.00006 -0.00003 -0.00009 2.08383 R23 2.98145 0.00003 0.00006 0.00005 0.00011 2.98155 R24 2.08389 0.00000 0.00000 0.00001 0.00001 2.08390 R25 2.08760 0.00000 0.00002 -0.00002 0.00000 2.08760 R26 2.95334 0.00000 0.00001 -0.00003 -0.00002 2.95331 R27 2.08790 0.00000 0.00001 0.00001 0.00002 2.08791 R28 2.08242 0.00000 -0.00001 0.00001 0.00000 2.08242 R29 2.98869 0.00000 -0.00001 0.00000 -0.00002 2.98867 R30 2.08376 -0.00001 -0.00001 -0.00003 -0.00004 2.08372 R31 2.07933 0.00002 0.00003 0.00003 0.00006 2.07939 A1 2.08666 0.00000 -0.00001 -0.00002 -0.00002 2.08663 A2 2.06828 0.00000 0.00000 0.00002 0.00002 2.06830 A3 2.12818 0.00000 0.00001 0.00000 0.00000 2.12818 A4 2.17482 -0.00001 -0.00007 -0.00002 -0.00009 2.17474 A5 2.14758 0.00000 -0.00002 0.00003 0.00001 2.14759 A6 1.88207 0.00000 0.00012 0.00001 0.00013 1.88220 A7 2.11356 0.00000 0.00002 -0.00003 -0.00001 2.11355 A8 2.16462 0.00000 0.00005 0.00003 0.00007 2.16469 A9 2.00482 0.00000 -0.00007 0.00000 -0.00006 2.00476 A10 2.12158 0.00001 0.00007 0.00003 0.00009 2.12168 A11 1.96000 -0.00001 -0.00004 -0.00005 -0.00009 1.95991 A12 2.03582 0.00000 0.00000 0.00002 0.00002 2.03583 A13 1.92395 0.00000 -0.00009 -0.00003 -0.00011 1.92384 A14 1.88773 0.00001 0.00013 0.00007 0.00020 1.88793 A15 1.96886 0.00000 -0.00004 -0.00002 -0.00006 1.96880 A16 1.84837 0.00000 0.00000 0.00002 0.00002 1.84839 A17 1.91161 0.00000 -0.00002 -0.00007 -0.00009 1.91152 A18 1.91936 0.00000 0.00002 0.00002 0.00005 1.91941 A19 1.91995 0.00000 0.00004 -0.00004 0.00000 1.91994 A20 1.91300 0.00000 -0.00002 -0.00002 -0.00004 1.91296 A21 1.93437 0.00000 0.00004 0.00002 0.00006 1.93442 A22 1.85572 0.00000 -0.00002 0.00002 -0.00001 1.85571 A23 1.92576 0.00000 -0.00001 -0.00001 -0.00002 1.92574 A24 1.91344 0.00000 -0.00003 0.00004 0.00001 1.91345 A25 1.92638 0.00000 0.00000 -0.00003 -0.00003 1.92635 A26 1.91497 0.00000 0.00000 -0.00005 -0.00005 1.91492 A27 1.92852 0.00000 0.00005 0.00008 0.00013 1.92866 A28 1.85562 0.00000 -0.00002 0.00000 -0.00003 1.85559 A29 1.92293 0.00000 -0.00003 0.00002 -0.00001 1.92292 A30 1.91408 0.00000 -0.00001 -0.00002 -0.00003 1.91405 A31 1.97004 0.00000 0.00003 0.00008 0.00011 1.97015 A32 1.89403 0.00000 0.00014 -0.00004 0.00010 1.89412 A33 1.91789 0.00000 -0.00014 -0.00002 -0.00016 1.91773 A34 1.91596 0.00000 0.00005 -0.00001 0.00004 1.91600 A35 1.91524 0.00000 -0.00008 0.00000 -0.00008 1.91516 A36 1.84650 0.00000 0.00000 -0.00002 -0.00002 1.84649 A37 1.98257 0.00000 -0.00001 -0.00005 -0.00006 1.98251 A38 1.96855 0.00001 0.00013 0.00008 0.00021 1.96875 A39 1.79374 0.00000 -0.00010 0.00003 -0.00007 1.79366 A40 1.85932 0.00000 -0.00002 -0.00002 -0.00004 1.85928 A41 1.92074 0.00000 -0.00006 -0.00004 -0.00011 1.92063 A42 1.94025 0.00000 0.00006 0.00001 0.00007 1.94032 A43 1.89521 0.00000 -0.00002 0.00001 -0.00001 1.89521 A44 1.87609 0.00000 -0.00003 -0.00002 -0.00004 1.87605 A45 2.04708 0.00000 0.00003 -0.00003 0.00001 2.04708 A46 1.86564 0.00000 0.00002 0.00002 0.00004 1.86569 A47 1.88454 0.00000 -0.00002 0.00002 -0.00001 1.88453 A48 1.88768 0.00000 0.00001 0.00000 0.00001 1.88769 A49 1.88624 0.00000 0.00000 -0.00004 -0.00004 1.88620 A50 1.88785 0.00000 0.00000 0.00002 0.00002 1.88787 A51 2.04499 -0.00001 0.00000 -0.00003 -0.00002 2.04497 A52 1.87136 0.00000 0.00000 -0.00001 -0.00001 1.87135 A53 1.86946 0.00000 0.00000 0.00001 0.00001 1.86947 A54 1.89707 0.00000 0.00000 0.00005 0.00004 1.89711 A55 1.75920 0.00001 0.00009 0.00007 0.00016 1.75936 A56 2.00161 0.00000 0.00008 -0.00001 0.00007 2.00167 A57 1.97106 -0.00001 -0.00009 -0.00012 -0.00021 1.97085 A58 1.91707 0.00000 0.00002 0.00007 0.00009 1.91716 A59 1.94422 0.00000 -0.00008 -0.00001 -0.00009 1.94413 A60 1.87026 0.00000 -0.00002 0.00001 -0.00001 1.87025 D1 0.61174 -0.00001 -0.00016 -0.00033 -0.00049 0.61126 D2 -2.99696 0.00000 -0.00007 -0.00023 -0.00030 -2.99726 D3 -2.54183 -0.00001 -0.00054 -0.00031 -0.00085 -2.54268 D4 0.13265 0.00000 -0.00045 -0.00021 -0.00066 0.13199 D5 -0.01078 0.00000 0.00035 -0.00001 0.00033 -0.01044 D6 3.10865 0.00000 0.00028 0.00011 0.00038 3.10904 D7 -3.13996 0.00000 0.00074 -0.00003 0.00071 -3.13925 D8 -0.02053 0.00000 0.00067 0.00009 0.00076 -0.01978 D9 -0.69106 0.00000 -0.00007 0.00017 0.00009 -0.69097 D10 1.32229 0.00000 -0.00005 0.00022 0.00017 1.32246 D11 -2.83402 0.00000 0.00005 0.00029 0.00034 -2.83369 D12 2.43825 -0.00001 -0.00046 0.00018 -0.00028 2.43797 D13 -1.83159 0.00000 -0.00043 0.00024 -0.00020 -1.83178 D14 0.29529 0.00000 -0.00034 0.00031 -0.00003 0.29526 D15 -2.66001 0.00001 0.00016 0.00013 0.00029 -2.65972 D16 1.08974 0.00001 0.00013 0.00012 0.00025 1.09000 D17 0.88930 0.00000 0.00011 0.00004 0.00014 0.88944 D18 -1.64413 0.00001 0.00008 0.00003 0.00011 -1.64403 D19 2.35218 0.00000 0.00036 0.00000 0.00036 2.35254 D20 0.23421 0.00000 0.00029 0.00001 0.00030 0.23452 D21 -1.85657 0.00000 0.00021 -0.00005 0.00016 -1.85641 D22 -1.18933 0.00000 0.00039 0.00008 0.00048 -1.18885 D23 2.97589 0.00000 0.00032 0.00009 0.00042 2.97631 D24 0.88511 0.00000 0.00025 0.00002 0.00027 0.88538 D25 0.26082 0.00000 -0.00066 -0.00052 -0.00118 0.25964 D26 -1.86695 0.00000 -0.00083 -0.00054 -0.00137 -1.86832 D27 2.40485 0.00000 -0.00083 -0.00049 -0.00132 2.40353 D28 -2.90169 -0.00001 -0.00072 -0.00041 -0.00113 -2.90283 D29 1.25373 0.00000 -0.00090 -0.00043 -0.00133 1.25240 D30 -0.75766 0.00000 -0.00090 -0.00038 -0.00127 -0.75894 D31 0.91640 0.00000 -0.00035 -0.00001 -0.00036 0.91605 D32 -1.14129 -0.00001 -0.00046 -0.00013 -0.00059 -1.14188 D33 2.99233 0.00000 -0.00043 -0.00003 -0.00046 2.99187 D34 -1.64916 0.00000 -0.00040 -0.00002 -0.00042 -1.64957 D35 2.57634 -0.00001 -0.00052 -0.00014 -0.00066 2.57568 D36 0.42677 0.00000 -0.00048 -0.00004 -0.00052 0.42625 D37 -2.93499 0.00000 0.00001 -0.00022 -0.00021 -2.93521 D38 1.31373 0.00000 0.00003 -0.00021 -0.00018 1.31355 D39 -0.80056 0.00000 0.00005 -0.00025 -0.00020 -0.80077 D40 1.19836 0.00000 0.00016 -0.00012 0.00004 1.19840 D41 -0.83611 0.00000 0.00018 -0.00011 0.00007 -0.83603 D42 -2.95040 0.00000 0.00020 -0.00015 0.00005 -2.95035 D43 -0.82606 0.00000 0.00016 -0.00013 0.00003 -0.82603 D44 -2.86053 0.00000 0.00018 -0.00011 0.00007 -2.86046 D45 1.30836 0.00000 0.00020 -0.00015 0.00004 1.30841 D46 -3.10613 0.00000 -0.00005 -0.00013 -0.00017 -3.10631 D47 -1.06686 0.00000 -0.00007 -0.00018 -0.00025 -1.06711 D48 1.04576 0.00000 -0.00005 -0.00018 -0.00023 1.04553 D49 -0.97510 0.00000 0.00002 -0.00017 -0.00015 -0.97525 D50 1.06418 0.00000 -0.00001 -0.00023 -0.00023 1.06394 D51 -3.10639 0.00000 0.00002 -0.00023 -0.00021 -3.10660 D52 1.06301 0.00000 -0.00003 -0.00014 -0.00017 1.06284 D53 3.10229 0.00000 -0.00006 -0.00019 -0.00025 3.10204 D54 -1.06828 0.00000 -0.00003 -0.00019 -0.00023 -1.06851 D55 -0.76104 0.00000 0.00034 0.00055 0.00089 -0.76015 D56 1.35433 0.00000 0.00057 0.00054 0.00111 1.35544 D57 -2.90654 0.00000 0.00055 0.00052 0.00107 -2.90547 D58 -2.89435 0.00000 0.00033 0.00052 0.00084 -2.89351 D59 -0.77898 0.00000 0.00055 0.00051 0.00107 -0.77792 D60 1.24333 0.00000 0.00053 0.00049 0.00103 1.24435 D61 1.35212 0.00000 0.00037 0.00052 0.00089 1.35301 D62 -2.81570 0.00000 0.00060 0.00052 0.00112 -2.81458 D63 -0.79339 0.00000 0.00058 0.00050 0.00108 -0.79231 D64 2.28692 0.00000 -0.00019 0.00001 -0.00019 2.28673 D65 -1.98382 0.00000 -0.00019 0.00003 -0.00016 -1.98398 D66 0.14583 0.00001 -0.00018 0.00000 -0.00018 0.14566 D67 -1.87908 0.00000 -0.00029 -0.00005 -0.00034 -1.87943 D68 0.13337 0.00000 -0.00029 -0.00003 -0.00032 0.13305 D69 2.26302 0.00000 -0.00027 -0.00006 -0.00034 2.26268 D70 0.17663 -0.00001 -0.00032 -0.00010 -0.00042 0.17621 D71 2.18908 -0.00001 -0.00032 -0.00008 -0.00039 2.18868 D72 -1.96446 -0.00001 -0.00030 -0.00011 -0.00041 -1.96487 D73 1.40659 0.00000 0.00000 -0.00001 -0.00001 1.40658 D74 -2.85594 0.00000 0.00000 -0.00003 -0.00003 -2.85597 D75 -0.70569 0.00000 0.00000 0.00003 0.00003 -0.70566 D76 -0.73997 0.00000 0.00001 -0.00001 0.00000 -0.73997 D77 1.28069 0.00000 0.00001 -0.00003 -0.00002 1.28067 D78 -2.85224 0.00000 0.00001 0.00003 0.00004 -2.85220 D79 -2.75295 0.00000 -0.00001 -0.00005 -0.00005 -2.75300 D80 -0.73229 0.00000 -0.00001 -0.00007 -0.00007 -0.73237 D81 1.41796 0.00000 -0.00001 -0.00001 -0.00001 1.41795 D82 0.17814 -0.00001 0.00019 -0.00002 0.00017 0.17832 D83 2.29667 0.00000 0.00034 0.00004 0.00038 2.29705 D84 -1.91711 0.00000 0.00028 0.00008 0.00037 -1.91674 D85 -1.94289 0.00000 0.00019 0.00005 0.00024 -1.94265 D86 0.17563 0.00000 0.00034 0.00010 0.00044 0.17608 D87 2.24504 0.00000 0.00029 0.00015 0.00043 2.24548 D88 2.32368 0.00000 0.00020 0.00003 0.00022 2.32390 D89 -1.84098 0.00000 0.00035 0.00008 0.00043 -1.84055 D90 0.22843 0.00000 0.00029 0.00013 0.00042 0.22885 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003404 0.001800 NO RMS Displacement 0.000644 0.001200 YES Predicted change in Energy=-5.455767D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513803 0.099528 0.399186 2 6 0 0.878076 0.140376 0.838405 3 6 0 -1.290877 -0.947416 0.746555 4 1 0 -0.894501 -1.769373 1.342248 5 6 0 1.690042 -0.963165 0.965525 6 1 0 2.513363 -0.984057 1.671614 7 6 0 -1.043320 1.248111 -0.421826 8 1 0 -0.645180 2.209974 -0.037612 9 1 0 -0.648773 1.146326 -1.454524 10 6 0 -2.577359 1.302284 -0.449478 11 1 0 -2.916503 2.016117 -1.221599 12 1 0 -2.952995 1.688503 0.517961 13 6 0 -3.167620 -0.088455 -0.713260 14 1 0 -4.269644 -0.034506 -0.767556 15 1 0 -2.825459 -0.458569 -1.698672 16 6 0 -2.738832 -1.072308 0.385882 17 1 0 -3.346474 -0.902353 1.300622 18 1 0 -2.959320 -2.110387 0.065731 19 6 0 1.760248 1.342073 0.654159 20 1 0 2.348269 1.599527 1.550888 21 1 0 1.195789 2.248314 0.378302 22 6 0 2.722382 0.892747 -0.512786 23 1 0 2.748331 1.690417 -1.273780 24 1 0 3.741163 0.816760 -0.092438 25 6 0 2.392190 -0.452930 -1.235663 26 1 0 1.594250 -0.258199 -1.974662 27 1 0 3.286122 -0.769936 -1.796670 28 6 0 1.906629 -1.657357 -0.332977 29 1 0 1.001259 -2.110944 -0.769346 30 1 0 2.669730 -2.447946 -0.274217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460107 0.000000 3 C 1.349296 2.428186 0.000000 4 H 2.127696 2.653871 1.089760 0.000000 5 C 2.511372 1.375955 2.988992 2.733451 0.000000 6 H 3.457885 2.152383 3.915267 3.512655 1.084830 7 C 1.507876 2.550886 2.499347 3.498474 3.779650 8 H 2.159175 2.714949 3.316769 4.219168 4.065508 9 H 2.133130 2.932700 3.104964 4.047668 3.971983 10 C 2.534781 3.866356 2.854239 3.934129 5.034402 11 H 3.474655 4.707532 3.911371 4.999174 5.905920 12 H 2.913521 4.144453 3.124574 4.107768 5.365580 13 C 2.883681 4.339089 2.528051 3.495379 5.213475 14 H 3.935174 5.395250 3.463956 4.341961 6.275654 15 H 3.171156 4.528981 2.927977 3.833275 5.267097 16 C 2.514782 3.841537 1.497417 2.191368 4.467978 17 H 3.136937 4.375814 2.129437 2.601082 5.048017 18 H 3.312924 4.515370 2.144697 2.451380 4.872608 19 C 2.603889 1.502081 3.815712 4.147560 2.327230 20 H 3.430433 2.190483 4.514116 4.680659 2.709853 21 H 2.745983 2.180834 4.065932 4.630369 3.301926 22 C 3.454531 2.406916 4.591120 4.859000 2.587574 23 H 3.996406 3.218976 5.230212 5.664272 3.629870 24 H 4.342909 3.085649 5.397930 5.498709 2.914536 25 C 3.379754 2.635586 4.211732 4.379610 2.366132 26 H 3.194841 2.930037 4.025419 4.413549 3.025037 27 H 4.474056 3.683880 5.239123 5.322527 3.196017 28 C 3.079156 2.379476 3.448688 3.265771 1.488261 29 H 2.923536 2.769202 2.984232 2.858218 2.191254 30 H 4.132551 3.338767 4.356601 3.972048 2.168253 6 7 8 9 10 6 H 0.000000 7 C 4.692021 0.000000 8 H 4.806213 1.109647 0.000000 9 H 4.930555 1.110176 1.771722 0.000000 10 C 5.970079 1.535245 2.174133 2.180340 0.000000 11 H 6.845084 2.176761 2.568719 2.439957 1.104874 12 H 6.193106 2.173477 2.430351 3.081248 1.107341 13 C 6.226018 2.526657 3.478791 2.901508 1.533670 14 H 7.270515 3.489098 4.325188 3.870013 2.179910 15 H 6.335455 2.778329 3.825423 2.715374 2.173163 16 C 5.407999 2.985214 3.916134 3.560587 2.522417 17 H 5.872137 3.591078 4.332948 4.366406 2.918015 18 H 5.813582 3.897214 4.902188 4.272702 3.472414 19 C 2.648259 3.004424 2.649129 3.207529 4.475984 20 H 2.591667 3.939285 3.443357 4.268506 5.324624 21 H 3.722483 2.579577 1.887755 2.824187 3.977039 22 C 2.887506 3.783526 3.647101 3.509396 5.315918 23 H 3.985394 3.911275 3.648831 3.445144 5.403064 24 H 2.803982 4.815167 4.602614 4.608192 6.347199 25 C 2.957877 3.919005 4.213313 3.442816 5.328723 26 H 3.829748 3.411311 3.854749 2.697107 4.707825 27 H 3.559775 4.970591 5.237297 4.390049 6.363131 28 C 2.199965 4.141478 4.642760 3.955830 5.373937 29 H 3.084577 3.947698 4.681509 3.715088 4.955699 30 H 2.440016 5.241122 5.721960 5.032334 6.451890 11 12 13 14 15 11 H 0.000000 12 H 1.770517 0.000000 13 C 2.179609 2.172452 0.000000 14 H 2.498440 2.520888 1.104679 0.000000 15 H 2.521896 3.088631 1.106840 1.769881 0.000000 16 C 3.486249 2.772253 1.536210 2.179642 2.174752 17 H 3.881229 2.734944 2.179481 2.425440 3.076388 18 H 4.322857 3.825718 2.176792 2.592412 2.420649 19 C 5.083779 4.727920 5.310380 6.346325 5.459563 20 H 5.964734 5.401690 6.196828 7.200140 6.446925 21 H 4.418659 4.188711 5.068663 6.032845 5.273658 22 C 5.793220 5.822849 5.974536 7.057842 5.831888 23 H 5.674430 5.976241 6.202987 7.244557 5.988807 24 H 6.858424 6.778221 6.995436 8.084149 6.879460 25 C 5.854795 6.019297 5.596181 6.691356 5.238155 26 H 5.107496 5.538975 4.929032 5.991026 4.432848 27 H 6.823882 7.094224 6.579437 7.660910 6.120292 28 C 6.127534 5.961109 5.324855 6.400692 5.069011 29 H 5.708417 5.632857 4.633914 5.665158 4.270569 30 H 7.213279 7.025154 6.311467 7.363626 6.015297 16 17 18 19 20 16 C 0.000000 17 H 1.111243 0.000000 18 H 1.108476 1.770365 0.000000 19 C 5.113016 5.615511 5.877078 0.000000 20 H 5.862980 6.225120 6.643767 1.102802 0.000000 21 H 5.148576 5.604420 6.030000 1.102716 1.767510 22 C 5.873151 6.583452 6.452537 1.577770 2.213198 23 H 6.363654 7.106099 6.986965 2.194220 2.854305 24 H 6.766662 7.424996 7.313664 2.181143 2.292029 25 C 5.416681 6.290229 5.751473 2.681943 3.461123 26 H 5.001054 5.962647 5.322480 3.082066 4.055760 27 H 6.415219 7.321344 6.653637 3.577071 4.207144 28 C 4.737019 5.552816 4.903230 3.161083 3.788309 29 H 4.049889 4.964700 4.047659 3.811267 4.578811 30 H 5.619667 6.408095 5.649399 4.006655 4.451559 21 22 23 24 25 21 H 0.000000 22 C 2.227573 0.000000 23 H 2.334740 1.102752 0.000000 24 H 2.958018 1.104709 1.773290 0.000000 25 C 3.366449 1.562826 2.173069 2.176880 0.000000 26 H 3.460898 2.175877 2.370706 3.050827 1.104875 27 H 4.267297 2.175012 2.572153 2.372567 1.101969 28 C 4.033048 2.683434 3.577872 3.089439 1.581536 29 H 4.511991 3.471346 4.213912 4.066538 2.213853 30 H 4.965193 3.349615 4.258093 3.440832 2.231926 26 27 28 29 30 26 H 0.000000 27 H 1.776510 0.000000 28 C 2.179531 2.198389 0.000000 29 H 2.288467 2.841530 1.102657 0.000000 30 H 2.973746 2.348089 1.100366 1.772715 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512629 0.002268 -0.435928 2 6 0 0.878315 0.008501 -0.879939 3 6 0 -1.261865 1.115301 -0.578766 4 1 0 -0.843539 2.023663 -1.011730 5 6 0 1.718753 1.095125 -0.801424 6 1 0 2.543288 1.226480 -1.494060 7 6 0 -1.072812 -1.265552 0.157805 8 1 0 -0.699195 -2.148545 -0.400810 9 1 0 -0.677151 -1.368771 1.189934 10 6 0 -2.607776 -1.284514 0.180244 11 1 0 -2.966327 -2.121144 0.806533 12 1 0 -2.991985 -1.473305 -0.841003 13 6 0 -3.162182 0.047099 0.701383 14 1 0 -4.265305 0.012278 0.748517 15 1 0 -2.811877 0.217573 1.737394 16 6 0 -2.706585 1.207725 -0.196012 17 1 0 -3.317193 1.227422 -1.124253 18 1 0 -2.900550 2.172976 0.313289 19 6 0 1.728827 -1.228712 -0.926643 20 1 0 2.311189 -1.329024 -1.857752 21 1 0 1.140721 -2.155741 -0.823037 22 6 0 2.700703 -1.030308 0.300325 23 1 0 2.704966 -1.956567 0.898729 24 1 0 3.721674 -0.903282 -0.101998 25 6 0 2.404494 0.164554 1.263128 26 1 0 1.600786 -0.144321 1.955514 27 1 0 3.305580 0.348034 1.870348 28 6 0 1.951497 1.528557 0.603170 29 1 0 1.057589 1.915684 1.119809 30 1 0 2.734891 2.296327 0.690521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7979897 0.6152040 0.5483711 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6322471913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Extension\IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000087 0.000010 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669705883743E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007807 0.000002362 0.000006542 2 6 -0.000007867 0.000019585 -0.000013333 3 6 -0.000009070 -0.000005394 0.000002546 4 1 0.000000010 -0.000002975 -0.000001576 5 6 0.000011793 -0.000009857 0.000011951 6 1 -0.000002520 0.000000291 0.000000870 7 6 0.000007489 -0.000007203 -0.000016103 8 1 0.000002078 0.000008182 0.000005867 9 1 -0.000003465 0.000001264 0.000007459 10 6 -0.000003659 -0.000008571 0.000002983 11 1 -0.000001696 0.000001528 -0.000005810 12 1 -0.000001321 0.000001033 0.000000563 13 6 0.000001652 0.000002317 0.000009363 14 1 -0.000000729 -0.000000147 0.000003399 15 1 0.000000895 -0.000001467 -0.000001380 16 6 -0.000000363 0.000005878 -0.000005223 17 1 0.000000978 -0.000000912 -0.000000945 18 1 0.000000321 0.000000475 -0.000002333 19 6 -0.000017304 -0.000003646 -0.000012148 20 1 0.000005571 0.000002016 0.000008151 21 1 0.000008927 -0.000005520 0.000002182 22 6 0.000007698 -0.000003063 0.000000357 23 1 -0.000002294 0.000000833 0.000001235 24 1 -0.000002269 0.000001621 0.000001007 25 6 -0.000002830 -0.000006683 0.000007916 26 1 -0.000001639 0.000000459 -0.000002811 27 1 -0.000000895 -0.000000615 -0.000000379 28 6 -0.000010436 0.000012267 -0.000014180 29 1 0.000004787 0.000001446 0.000002224 30 1 0.000008350 -0.000005502 0.000001604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019585 RMS 0.000006319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012071 RMS 0.000002867 Search for a local minimum. Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.55D-08 DEPred=-5.46D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 5.25D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00107 0.00320 0.00334 0.00543 0.00869 Eigenvalues --- 0.01277 0.01533 0.01586 0.01706 0.01805 Eigenvalues --- 0.02446 0.02667 0.02897 0.03249 0.03694 Eigenvalues --- 0.04129 0.04190 0.04724 0.04860 0.04953 Eigenvalues --- 0.05011 0.05240 0.05471 0.05721 0.05924 Eigenvalues --- 0.06064 0.06812 0.07290 0.07425 0.07443 Eigenvalues --- 0.07935 0.07969 0.07985 0.08046 0.08991 Eigenvalues --- 0.09047 0.09458 0.09530 0.09582 0.10944 Eigenvalues --- 0.11808 0.12196 0.12526 0.13661 0.15970 Eigenvalues --- 0.16190 0.18641 0.19133 0.19680 0.22092 Eigenvalues --- 0.22625 0.23190 0.24440 0.25136 0.26025 Eigenvalues --- 0.26873 0.27992 0.28187 0.28473 0.30967 Eigenvalues --- 0.31725 0.32079 0.32421 0.32566 0.32730 Eigenvalues --- 0.32830 0.32881 0.32968 0.33077 0.33149 Eigenvalues --- 0.33169 0.33205 0.33304 0.33369 0.33395 Eigenvalues --- 0.33456 0.33492 0.33646 0.34856 0.35357 Eigenvalues --- 0.36093 0.40173 0.50390 0.56282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.39826160D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.27832 -0.27969 -0.05942 0.07066 -0.00986 Iteration 1 RMS(Cart)= 0.00029491 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75920 0.00000 -0.00001 0.00001 0.00000 2.75920 R2 2.54980 0.00001 -0.00001 0.00002 0.00002 2.54982 R3 2.84947 0.00000 -0.00001 0.00002 0.00000 2.84948 R4 2.60018 0.00001 0.00000 0.00003 0.00004 2.60022 R5 2.83852 -0.00001 -0.00003 0.00000 -0.00003 2.83849 R6 2.05935 0.00000 0.00000 0.00000 0.00001 2.05936 R7 2.82971 0.00000 0.00000 -0.00001 -0.00001 2.82970 R8 2.05003 0.00000 -0.00001 0.00000 -0.00001 2.05002 R9 2.81240 0.00000 0.00000 0.00003 0.00003 2.81243 R10 2.09693 0.00001 0.00002 0.00002 0.00004 2.09697 R11 2.09793 -0.00001 -0.00003 -0.00001 -0.00004 2.09789 R12 2.90119 0.00001 -0.00001 0.00003 0.00003 2.90122 R13 2.08791 0.00001 0.00000 0.00002 0.00002 2.08793 R14 2.09257 0.00000 0.00000 0.00000 0.00001 2.09258 R15 2.89822 -0.00001 -0.00001 -0.00001 -0.00002 2.89819 R16 2.08754 0.00000 -0.00001 0.00001 0.00000 2.08754 R17 2.09162 0.00000 0.00001 0.00000 0.00001 2.09163 R18 2.90302 -0.00001 0.00001 -0.00004 -0.00003 2.90298 R19 2.09995 0.00000 -0.00002 0.00000 -0.00001 2.09993 R20 2.09472 0.00000 0.00001 0.00000 0.00001 2.09473 R21 2.08399 0.00001 0.00003 0.00002 0.00004 2.08404 R22 2.08383 -0.00001 -0.00004 -0.00001 -0.00005 2.08379 R23 2.98155 0.00000 0.00001 -0.00001 0.00001 2.98156 R24 2.08390 0.00000 0.00000 0.00000 0.00000 2.08390 R25 2.08760 0.00000 0.00000 0.00000 -0.00001 2.08759 R26 2.95331 0.00000 -0.00002 0.00001 0.00000 2.95331 R27 2.08791 0.00000 0.00001 0.00001 0.00001 2.08793 R28 2.08242 0.00000 0.00000 0.00000 0.00000 2.08242 R29 2.98867 -0.00001 -0.00003 -0.00003 -0.00005 2.98862 R30 2.08372 -0.00001 -0.00002 -0.00001 -0.00003 2.08369 R31 2.07939 0.00001 0.00002 0.00002 0.00004 2.07943 A1 2.08663 0.00000 -0.00001 0.00002 0.00001 2.08664 A2 2.06830 0.00000 -0.00001 0.00001 0.00000 2.06830 A3 2.12818 0.00000 0.00002 -0.00003 -0.00001 2.12817 A4 2.17474 0.00000 0.00000 0.00002 0.00002 2.17475 A5 2.14759 0.00000 0.00003 0.00002 0.00005 2.14764 A6 1.88220 -0.00001 0.00002 -0.00002 0.00000 1.88219 A7 2.11355 0.00000 0.00000 0.00000 0.00001 2.11355 A8 2.16469 0.00000 0.00000 0.00002 0.00002 2.16471 A9 2.00476 0.00000 -0.00001 -0.00002 -0.00003 2.00473 A10 2.12168 0.00000 0.00001 -0.00001 0.00000 2.12168 A11 1.95991 0.00000 -0.00003 0.00000 -0.00003 1.95989 A12 2.03583 0.00000 0.00000 0.00001 0.00001 2.03585 A13 1.92384 0.00000 -0.00005 0.00002 -0.00003 1.92380 A14 1.88793 0.00000 0.00005 -0.00001 0.00005 1.88798 A15 1.96880 0.00000 0.00001 -0.00002 -0.00001 1.96878 A16 1.84839 0.00000 0.00002 0.00000 0.00002 1.84841 A17 1.91152 0.00000 -0.00005 0.00001 -0.00004 1.91148 A18 1.91941 0.00000 0.00001 0.00001 0.00002 1.91943 A19 1.91994 0.00000 -0.00001 0.00000 -0.00001 1.91993 A20 1.91296 0.00000 -0.00001 0.00002 0.00000 1.91296 A21 1.93442 0.00000 0.00005 0.00000 0.00005 1.93447 A22 1.85571 0.00000 0.00000 0.00001 0.00000 1.85571 A23 1.92574 0.00000 -0.00002 -0.00002 -0.00004 1.92570 A24 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A25 1.92635 0.00000 -0.00001 -0.00001 -0.00002 1.92634 A26 1.91492 0.00000 -0.00001 0.00000 -0.00001 1.91491 A27 1.92866 0.00000 0.00004 0.00004 0.00007 1.92873 A28 1.85559 0.00000 0.00000 0.00001 0.00001 1.85560 A29 1.92292 0.00000 0.00000 -0.00003 -0.00004 1.92289 A30 1.91405 0.00000 -0.00001 -0.00001 -0.00002 1.91403 A31 1.97015 0.00000 0.00001 0.00005 0.00006 1.97020 A32 1.89412 0.00000 0.00001 -0.00001 0.00001 1.89413 A33 1.91773 0.00000 -0.00002 -0.00001 -0.00003 1.91770 A34 1.91600 0.00000 0.00001 0.00000 0.00001 1.91601 A35 1.91516 0.00000 -0.00001 -0.00003 -0.00004 1.91512 A36 1.84649 0.00000 -0.00001 0.00001 0.00000 1.84649 A37 1.98251 0.00000 -0.00002 0.00000 -0.00002 1.98249 A38 1.96875 0.00000 0.00007 0.00001 0.00009 1.96884 A39 1.79366 0.00000 -0.00002 0.00001 -0.00001 1.79365 A40 1.85928 0.00000 -0.00002 0.00000 -0.00002 1.85926 A41 1.92063 0.00000 -0.00003 0.00000 -0.00003 1.92060 A42 1.94032 0.00000 0.00001 -0.00001 0.00000 1.94031 A43 1.89521 0.00000 -0.00001 -0.00002 -0.00003 1.89518 A44 1.87605 0.00000 -0.00001 0.00000 -0.00001 1.87604 A45 2.04708 0.00000 0.00000 -0.00001 -0.00002 2.04707 A46 1.86569 0.00000 0.00002 0.00000 0.00002 1.86571 A47 1.88453 0.00000 0.00000 0.00001 0.00000 1.88454 A48 1.88769 0.00000 0.00001 0.00002 0.00004 1.88773 A49 1.88620 0.00000 -0.00001 0.00002 0.00001 1.88621 A50 1.88787 0.00000 0.00000 0.00000 0.00001 1.88788 A51 2.04497 0.00000 -0.00001 -0.00001 -0.00001 2.04496 A52 1.87135 0.00000 0.00000 -0.00001 -0.00001 1.87134 A53 1.86947 0.00000 0.00000 0.00001 0.00001 1.86948 A54 1.89711 0.00000 0.00001 -0.00001 0.00000 1.89711 A55 1.75936 0.00000 0.00003 0.00000 0.00003 1.75939 A56 2.00167 0.00000 0.00002 0.00000 0.00002 2.00170 A57 1.97085 0.00000 -0.00006 0.00001 -0.00005 1.97080 A58 1.91716 0.00000 0.00003 -0.00001 0.00002 1.91718 A59 1.94413 0.00000 -0.00003 0.00000 -0.00003 1.94410 A60 1.87025 0.00000 0.00000 0.00000 0.00001 1.87026 D1 0.61126 0.00000 -0.00019 -0.00020 -0.00039 0.61087 D2 -2.99726 0.00000 -0.00004 -0.00017 -0.00020 -2.99747 D3 -2.54268 0.00000 -0.00031 -0.00016 -0.00046 -2.54314 D4 0.13199 0.00000 -0.00016 -0.00012 -0.00028 0.13171 D5 -0.01044 0.00000 -0.00001 -0.00006 -0.00007 -0.01051 D6 3.10904 0.00000 -0.00002 0.00000 -0.00002 3.10901 D7 -3.13925 0.00000 0.00011 -0.00010 0.00001 -3.13924 D8 -0.01978 0.00000 0.00010 -0.00004 0.00006 -0.01972 D9 -0.69097 0.00000 -0.00007 0.00013 0.00007 -0.69090 D10 1.32246 0.00000 -0.00004 0.00014 0.00010 1.32256 D11 -2.83369 0.00000 0.00002 0.00013 0.00015 -2.83354 D12 2.43797 0.00000 -0.00019 0.00018 -0.00001 2.43796 D13 -1.83178 0.00000 -0.00017 0.00019 0.00002 -1.83176 D14 0.29526 0.00000 -0.00011 0.00017 0.00007 0.29532 D15 -2.65972 0.00000 0.00013 0.00004 0.00017 -2.65955 D16 1.09000 0.00000 0.00015 0.00004 0.00018 1.09018 D17 0.88944 0.00000 -0.00001 0.00001 0.00000 0.88944 D18 -1.64403 0.00000 0.00001 0.00000 0.00001 -1.64401 D19 2.35254 0.00000 0.00000 -0.00004 -0.00004 2.35250 D20 0.23452 0.00000 -0.00002 -0.00004 -0.00007 0.23445 D21 -1.85641 0.00000 -0.00006 -0.00004 -0.00010 -1.85651 D22 -1.18885 0.00000 0.00012 0.00000 0.00012 -1.18873 D23 2.97631 0.00000 0.00010 -0.00001 0.00009 2.97640 D24 0.88538 0.00000 0.00006 0.00000 0.00006 0.88544 D25 0.25964 0.00000 -0.00011 -0.00014 -0.00025 0.25939 D26 -1.86832 0.00000 -0.00014 -0.00016 -0.00030 -1.86862 D27 2.40353 0.00000 -0.00013 -0.00016 -0.00029 2.40324 D28 -2.90283 0.00000 -0.00012 -0.00009 -0.00021 -2.90304 D29 1.25240 0.00000 -0.00015 -0.00011 -0.00026 1.25214 D30 -0.75894 0.00000 -0.00014 -0.00011 -0.00025 -0.75918 D31 0.91605 0.00000 -0.00006 -0.00003 -0.00010 0.91595 D32 -1.14188 0.00000 -0.00013 -0.00002 -0.00015 -1.14203 D33 2.99187 0.00000 -0.00010 -0.00003 -0.00013 2.99173 D34 -1.64957 0.00000 -0.00005 -0.00003 -0.00008 -1.64965 D35 2.57568 0.00000 -0.00012 -0.00002 -0.00013 2.57555 D36 0.42625 0.00000 -0.00009 -0.00003 -0.00012 0.42613 D37 -2.93521 0.00000 0.00011 -0.00009 0.00002 -2.93519 D38 1.31355 0.00000 0.00013 -0.00011 0.00003 1.31358 D39 -0.80077 0.00000 0.00011 -0.00012 -0.00001 -0.80077 D40 1.19840 0.00000 0.00020 -0.00010 0.00010 1.19850 D41 -0.83603 0.00000 0.00022 -0.00012 0.00010 -0.83593 D42 -2.95035 0.00000 0.00020 -0.00012 0.00007 -2.95028 D43 -0.82603 0.00000 0.00020 -0.00011 0.00009 -0.82594 D44 -2.86046 0.00000 0.00022 -0.00013 0.00009 -2.86037 D45 1.30841 0.00000 0.00020 -0.00014 0.00006 1.30847 D46 -3.10631 0.00000 -0.00010 -0.00008 -0.00018 -3.10649 D47 -1.06711 0.00000 -0.00012 -0.00007 -0.00019 -1.06730 D48 1.04553 0.00000 -0.00011 -0.00006 -0.00017 1.04535 D49 -0.97525 0.00000 -0.00010 -0.00009 -0.00019 -0.97544 D50 1.06394 0.00000 -0.00012 -0.00008 -0.00020 1.06375 D51 -3.10660 0.00000 -0.00011 -0.00007 -0.00018 -3.10678 D52 1.06284 0.00000 -0.00012 -0.00010 -0.00021 1.06263 D53 3.10204 0.00000 -0.00013 -0.00009 -0.00022 3.10182 D54 -1.06851 0.00000 -0.00013 -0.00008 -0.00021 -1.06871 D55 -0.76015 0.00000 0.00011 0.00018 0.00029 -0.75985 D56 1.35544 0.00000 0.00015 0.00020 0.00035 1.35579 D57 -2.90547 0.00000 0.00014 0.00019 0.00033 -2.90514 D58 -2.89351 0.00000 0.00010 0.00019 0.00029 -2.89322 D59 -0.77792 0.00000 0.00014 0.00020 0.00034 -0.77758 D60 1.24435 0.00000 0.00013 0.00019 0.00032 1.24467 D61 1.35301 0.00000 0.00011 0.00020 0.00031 1.35333 D62 -2.81458 0.00000 0.00015 0.00022 0.00037 -2.81422 D63 -0.79231 0.00000 0.00014 0.00021 0.00035 -0.79196 D64 2.28673 0.00000 -0.00005 0.00001 -0.00005 2.28669 D65 -1.98398 0.00000 -0.00004 0.00000 -0.00004 -1.98402 D66 0.14566 0.00000 -0.00004 0.00002 -0.00001 0.14564 D67 -1.87943 0.00000 -0.00010 0.00001 -0.00009 -1.87952 D68 0.13305 0.00000 -0.00009 0.00000 -0.00009 0.13296 D69 2.26268 0.00000 -0.00009 0.00003 -0.00006 2.26262 D70 0.17621 0.00000 -0.00014 0.00000 -0.00014 0.17607 D71 2.18868 0.00000 -0.00013 -0.00001 -0.00014 2.18855 D72 -1.96487 0.00000 -0.00012 0.00001 -0.00011 -1.96497 D73 1.40658 0.00000 0.00000 -0.00006 -0.00006 1.40651 D74 -2.85597 0.00000 -0.00001 -0.00006 -0.00007 -2.85604 D75 -0.70566 0.00000 0.00000 -0.00008 -0.00007 -0.70573 D76 -0.73997 0.00000 0.00002 -0.00003 -0.00001 -0.73998 D77 1.28067 0.00000 0.00001 -0.00003 -0.00002 1.28065 D78 -2.85220 0.00000 0.00002 -0.00004 -0.00002 -2.85222 D79 -2.75300 0.00000 -0.00001 -0.00005 -0.00006 -2.75306 D80 -0.73237 0.00000 -0.00001 -0.00005 -0.00006 -0.73243 D81 1.41795 0.00000 0.00000 -0.00007 -0.00007 1.41788 D82 0.17832 0.00000 0.00003 0.00007 0.00010 0.17842 D83 2.29705 0.00000 0.00008 0.00006 0.00015 2.29720 D84 -1.91674 0.00000 0.00009 0.00006 0.00015 -1.91659 D85 -1.94265 0.00000 0.00004 0.00005 0.00009 -1.94256 D86 0.17608 0.00000 0.00010 0.00004 0.00014 0.17622 D87 2.24548 0.00000 0.00011 0.00004 0.00014 2.24562 D88 2.32390 0.00000 0.00004 0.00006 0.00010 2.32400 D89 -1.84055 0.00000 0.00009 0.00005 0.00015 -1.84041 D90 0.22885 0.00000 0.00010 0.00005 0.00015 0.22900 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001246 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-8.513046D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4601 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3493 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5079 -DE/DX = 0.0 ! ! R4 R(2,5) 1.376 -DE/DX = 0.0 ! ! R5 R(2,19) 1.5021 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0898 -DE/DX = 0.0 ! ! R7 R(3,16) 1.4974 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0848 -DE/DX = 0.0 ! ! R9 R(5,28) 1.4883 -DE/DX = 0.0 ! ! R10 R(7,8) 1.1096 -DE/DX = 0.0 ! ! R11 R(7,9) 1.1102 -DE/DX = 0.0 ! ! R12 R(7,10) 1.5352 -DE/DX = 0.0 ! ! R13 R(10,11) 1.1049 -DE/DX = 0.0 ! ! R14 R(10,12) 1.1073 -DE/DX = 0.0 ! ! R15 R(10,13) 1.5337 -DE/DX = 0.0 ! ! R16 R(13,14) 1.1047 -DE/DX = 0.0 ! ! R17 R(13,15) 1.1068 -DE/DX = 0.0 ! ! R18 R(13,16) 1.5362 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1112 -DE/DX = 0.0 ! ! R20 R(16,18) 1.1085 -DE/DX = 0.0 ! ! R21 R(19,20) 1.1028 -DE/DX = 0.0 ! ! R22 R(19,21) 1.1027 -DE/DX = 0.0 ! ! R23 R(19,22) 1.5778 -DE/DX = 0.0 ! ! R24 R(22,23) 1.1028 -DE/DX = 0.0 ! ! R25 R(22,24) 1.1047 -DE/DX = 0.0 ! ! R26 R(22,25) 1.5628 -DE/DX = 0.0 ! ! R27 R(25,26) 1.1049 -DE/DX = 0.0 ! ! R28 R(25,27) 1.102 -DE/DX = 0.0 ! ! R29 R(25,28) 1.5815 -DE/DX = 0.0 ! ! R30 R(28,29) 1.1027 -DE/DX = 0.0 ! ! R31 R(28,30) 1.1004 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.5553 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.505 -DE/DX = 0.0 ! ! A3 A(3,1,7) 121.9358 -DE/DX = 0.0 ! ! A4 A(1,2,5) 124.6032 -DE/DX = 0.0 ! ! A5 A(1,2,19) 123.0479 -DE/DX = 0.0 ! ! A6 A(5,2,19) 107.8419 -DE/DX = 0.0 ! ! A7 A(1,3,4) 121.0973 -DE/DX = 0.0 ! ! A8 A(1,3,16) 124.0277 -DE/DX = 0.0 ! ! A9 A(4,3,16) 114.864 -DE/DX = 0.0 ! ! A10 A(2,5,6) 121.563 -DE/DX = 0.0 ! ! A11 A(2,5,28) 112.2947 -DE/DX = 0.0 ! ! A12 A(6,5,28) 116.6446 -DE/DX = 0.0 ! ! A13 A(1,7,8) 110.2276 -DE/DX = 0.0 ! ! A14 A(1,7,9) 108.1704 -DE/DX = 0.0 ! ! A15 A(1,7,10) 112.8038 -DE/DX = 0.0 ! ! A16 A(8,7,9) 105.905 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.5219 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.9739 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.0046 -DE/DX = 0.0 ! ! A20 A(7,10,12) 109.6047 -DE/DX = 0.0 ! ! A21 A(7,10,13) 110.8343 -DE/DX = 0.0 ! ! A22 A(11,10,12) 106.3244 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.3366 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.6324 -DE/DX = 0.0 ! ! A25 A(10,13,14) 110.3718 -DE/DX = 0.0 ! ! A26 A(10,13,15) 109.7169 -DE/DX = 0.0 ! ! A27 A(10,13,16) 110.5039 -DE/DX = 0.0 ! ! A28 A(14,13,15) 106.3177 -DE/DX = 0.0 ! ! A29 A(14,13,16) 110.1754 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.6671 -DE/DX = 0.0 ! ! A31 A(3,16,13) 112.8811 -DE/DX = 0.0 ! ! A32 A(3,16,17) 108.5253 -DE/DX = 0.0 ! ! A33 A(3,16,18) 109.8778 -DE/DX = 0.0 ! ! A34 A(13,16,17) 109.7789 -DE/DX = 0.0 ! ! A35 A(13,16,18) 109.7307 -DE/DX = 0.0 ! ! A36 A(17,16,18) 105.7958 -DE/DX = 0.0 ! ! A37 A(2,19,20) 113.5895 -DE/DX = 0.0 ! ! A38 A(2,19,21) 112.8012 -DE/DX = 0.0 ! ! A39 A(2,19,22) 102.7693 -DE/DX = 0.0 ! ! A40 A(20,19,21) 106.5286 -DE/DX = 0.0 ! ! A41 A(20,19,22) 110.044 -DE/DX = 0.0 ! ! A42 A(21,19,22) 111.1719 -DE/DX = 0.0 ! ! A43 A(19,22,23) 108.5874 -DE/DX = 0.0 ! ! A44 A(19,22,24) 107.4897 -DE/DX = 0.0 ! ! A45 A(19,22,25) 117.2892 -DE/DX = 0.0 ! ! A46 A(23,22,24) 106.896 -DE/DX = 0.0 ! ! A47 A(23,22,25) 107.9758 -DE/DX = 0.0 ! ! A48 A(24,22,25) 108.1568 -DE/DX = 0.0 ! ! A49 A(22,25,26) 108.0714 -DE/DX = 0.0 ! ! A50 A(22,25,27) 108.167 -DE/DX = 0.0 ! ! A51 A(22,25,28) 117.1681 -DE/DX = 0.0 ! ! A52 A(26,25,27) 107.2205 -DE/DX = 0.0 ! ! A53 A(26,25,28) 107.1126 -DE/DX = 0.0 ! ! A54 A(27,25,28) 108.6964 -DE/DX = 0.0 ! ! A55 A(5,28,25) 100.8038 -DE/DX = 0.0 ! ! A56 A(5,28,29) 114.6875 -DE/DX = 0.0 ! ! A57 A(5,28,30) 112.9211 -DE/DX = 0.0 ! ! A58 A(25,28,29) 109.8453 -DE/DX = 0.0 ! ! A59 A(25,28,30) 111.3906 -DE/DX = 0.0 ! ! A60 A(29,28,30) 107.1574 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 35.0223 -DE/DX = 0.0 ! ! D2 D(3,1,2,19) -171.7304 -DE/DX = 0.0 ! ! D3 D(7,1,2,5) -145.6848 -DE/DX = 0.0 ! ! D4 D(7,1,2,19) 7.5624 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) -0.5983 -DE/DX = 0.0 ! ! D6 D(2,1,3,16) 178.1347 -DE/DX = 0.0 ! ! D7 D(7,1,3,4) -179.866 -DE/DX = 0.0 ! ! D8 D(7,1,3,16) -1.1331 -DE/DX = 0.0 ! ! D9 D(2,1,7,8) -39.5896 -DE/DX = 0.0 ! ! D10 D(2,1,7,9) 75.7715 -DE/DX = 0.0 ! ! D11 D(2,1,7,10) -162.3582 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 139.6856 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -104.9533 -DE/DX = 0.0 ! ! D14 D(3,1,7,10) 16.9169 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) -152.3907 -DE/DX = 0.0 ! ! D16 D(1,2,5,28) 62.4522 -DE/DX = 0.0 ! ! D17 D(19,2,5,6) 50.9613 -DE/DX = 0.0 ! ! D18 D(19,2,5,28) -94.1958 -DE/DX = 0.0 ! ! D19 D(1,2,19,20) 134.7906 -DE/DX = 0.0 ! ! D20 D(1,2,19,21) 13.4368 -DE/DX = 0.0 ! ! D21 D(1,2,19,22) -106.3644 -DE/DX = 0.0 ! ! D22 D(5,2,19,20) -68.1162 -DE/DX = 0.0 ! ! D23 D(5,2,19,21) 170.5299 -DE/DX = 0.0 ! ! D24 D(5,2,19,22) 50.7287 -DE/DX = 0.0 ! ! D25 D(1,3,16,13) 14.876 -DE/DX = 0.0 ! ! D26 D(1,3,16,17) -107.047 -DE/DX = 0.0 ! ! D27 D(1,3,16,18) 137.712 -DE/DX = 0.0 ! ! D28 D(4,3,16,13) -166.3198 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 71.7572 -DE/DX = 0.0 ! ! D30 D(4,3,16,18) -43.4838 -DE/DX = 0.0 ! ! D31 D(2,5,28,25) 52.4857 -DE/DX = 0.0 ! ! D32 D(2,5,28,29) -65.425 -DE/DX = 0.0 ! ! D33 D(2,5,28,30) 171.4214 -DE/DX = 0.0 ! ! D34 D(6,5,28,25) -94.5137 -DE/DX = 0.0 ! ! D35 D(6,5,28,29) 147.5756 -DE/DX = 0.0 ! ! D36 D(6,5,28,30) 24.4221 -DE/DX = 0.0 ! ! D37 D(1,7,10,11) -168.1749 -DE/DX = 0.0 ! ! D38 D(1,7,10,12) 75.2609 -DE/DX = 0.0 ! ! D39 D(1,7,10,13) -45.8807 -DE/DX = 0.0 ! ! D40 D(8,7,10,11) 68.663 -DE/DX = 0.0 ! ! D41 D(8,7,10,12) -47.9012 -DE/DX = 0.0 ! ! D42 D(8,7,10,13) -169.0427 -DE/DX = 0.0 ! ! D43 D(9,7,10,11) -47.3279 -DE/DX = 0.0 ! ! D44 D(9,7,10,12) -163.8921 -DE/DX = 0.0 ! ! D45 D(9,7,10,13) 74.9663 -DE/DX = 0.0 ! ! D46 D(7,10,13,14) -177.9783 -DE/DX = 0.0 ! ! D47 D(7,10,13,15) -61.1411 -DE/DX = 0.0 ! ! D48 D(7,10,13,16) 59.9043 -DE/DX = 0.0 ! ! D49 D(11,10,13,14) -55.8777 -DE/DX = 0.0 ! ! D50 D(11,10,13,15) 60.9595 -DE/DX = 0.0 ! ! D51 D(11,10,13,16) -177.9951 -DE/DX = 0.0 ! ! D52 D(12,10,13,14) 60.8965 -DE/DX = 0.0 ! ! D53 D(12,10,13,15) 177.7337 -DE/DX = 0.0 ! ! D54 D(12,10,13,16) -61.2208 -DE/DX = 0.0 ! ! D55 D(10,13,16,3) -43.5533 -DE/DX = 0.0 ! ! D56 D(10,13,16,17) 77.6612 -DE/DX = 0.0 ! ! D57 D(10,13,16,18) -166.4711 -DE/DX = 0.0 ! ! D58 D(14,13,16,3) -165.786 -DE/DX = 0.0 ! ! D59 D(14,13,16,17) -44.5715 -DE/DX = 0.0 ! ! D60 D(14,13,16,18) 71.2961 -DE/DX = 0.0 ! ! D61 D(15,13,16,3) 77.5218 -DE/DX = 0.0 ! ! D62 D(15,13,16,17) -161.2637 -DE/DX = 0.0 ! ! D63 D(15,13,16,18) -45.3961 -DE/DX = 0.0 ! ! D64 D(2,19,22,23) 131.0202 -DE/DX = 0.0 ! ! D65 D(2,19,22,24) -113.6734 -DE/DX = 0.0 ! ! D66 D(2,19,22,25) 8.3455 -DE/DX = 0.0 ! ! D67 D(20,19,22,23) -107.6831 -DE/DX = 0.0 ! ! D68 D(20,19,22,24) 7.6232 -DE/DX = 0.0 ! ! D69 D(20,19,22,25) 129.6422 -DE/DX = 0.0 ! ! D70 D(21,19,22,23) 10.096 -DE/DX = 0.0 ! ! D71 D(21,19,22,24) 125.4024 -DE/DX = 0.0 ! ! D72 D(21,19,22,25) -112.5787 -DE/DX = 0.0 ! ! D73 D(19,22,25,26) 80.5909 -DE/DX = 0.0 ! ! D74 D(19,22,25,27) -163.6351 -DE/DX = 0.0 ! ! D75 D(19,22,25,28) -40.4312 -DE/DX = 0.0 ! ! D76 D(23,22,25,26) -42.397 -DE/DX = 0.0 ! ! D77 D(23,22,25,27) 73.377 -DE/DX = 0.0 ! ! D78 D(23,22,25,28) -163.419 -DE/DX = 0.0 ! ! D79 D(24,22,25,26) -157.7355 -DE/DX = 0.0 ! ! D80 D(24,22,25,27) -41.9615 -DE/DX = 0.0 ! ! D81 D(24,22,25,28) 81.2425 -DE/DX = 0.0 ! ! D82 D(22,25,28,5) 10.2168 -DE/DX = 0.0 ! ! D83 D(22,25,28,29) 131.6111 -DE/DX = 0.0 ! ! D84 D(22,25,28,30) -109.8211 -DE/DX = 0.0 ! ! D85 D(26,25,28,5) -111.3057 -DE/DX = 0.0 ! ! D86 D(26,25,28,29) 10.0885 -DE/DX = 0.0 ! ! D87 D(26,25,28,30) 128.6563 -DE/DX = 0.0 ! ! D88 D(27,25,28,5) 133.1498 -DE/DX = 0.0 ! ! D89 D(27,25,28,29) -105.4559 -DE/DX = 0.0 ! ! D90 D(27,25,28,30) 13.1119 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513803 0.099528 0.399186 2 6 0 0.878076 0.140376 0.838405 3 6 0 -1.290877 -0.947416 0.746555 4 1 0 -0.894501 -1.769373 1.342248 5 6 0 1.690042 -0.963165 0.965525 6 1 0 2.513363 -0.984057 1.671614 7 6 0 -1.043320 1.248111 -0.421826 8 1 0 -0.645180 2.209974 -0.037612 9 1 0 -0.648773 1.146326 -1.454524 10 6 0 -2.577359 1.302284 -0.449478 11 1 0 -2.916503 2.016117 -1.221599 12 1 0 -2.952995 1.688503 0.517961 13 6 0 -3.167620 -0.088455 -0.713260 14 1 0 -4.269644 -0.034506 -0.767556 15 1 0 -2.825459 -0.458569 -1.698672 16 6 0 -2.738832 -1.072308 0.385882 17 1 0 -3.346474 -0.902353 1.300622 18 1 0 -2.959320 -2.110387 0.065731 19 6 0 1.760248 1.342073 0.654159 20 1 0 2.348269 1.599527 1.550888 21 1 0 1.195789 2.248314 0.378302 22 6 0 2.722382 0.892747 -0.512786 23 1 0 2.748331 1.690417 -1.273780 24 1 0 3.741163 0.816760 -0.092438 25 6 0 2.392190 -0.452930 -1.235663 26 1 0 1.594250 -0.258199 -1.974662 27 1 0 3.286122 -0.769936 -1.796670 28 6 0 1.906629 -1.657357 -0.332977 29 1 0 1.001259 -2.110944 -0.769346 30 1 0 2.669730 -2.447946 -0.274217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460107 0.000000 3 C 1.349296 2.428186 0.000000 4 H 2.127696 2.653871 1.089760 0.000000 5 C 2.511372 1.375955 2.988992 2.733451 0.000000 6 H 3.457885 2.152383 3.915267 3.512655 1.084830 7 C 1.507876 2.550886 2.499347 3.498474 3.779650 8 H 2.159175 2.714949 3.316769 4.219168 4.065508 9 H 2.133130 2.932700 3.104964 4.047668 3.971983 10 C 2.534781 3.866356 2.854239 3.934129 5.034402 11 H 3.474655 4.707532 3.911371 4.999174 5.905920 12 H 2.913521 4.144453 3.124574 4.107768 5.365580 13 C 2.883681 4.339089 2.528051 3.495379 5.213475 14 H 3.935174 5.395250 3.463956 4.341961 6.275654 15 H 3.171156 4.528981 2.927977 3.833275 5.267097 16 C 2.514782 3.841537 1.497417 2.191368 4.467978 17 H 3.136937 4.375814 2.129437 2.601082 5.048017 18 H 3.312924 4.515370 2.144697 2.451380 4.872608 19 C 2.603889 1.502081 3.815712 4.147560 2.327230 20 H 3.430433 2.190483 4.514116 4.680659 2.709853 21 H 2.745983 2.180834 4.065932 4.630369 3.301926 22 C 3.454531 2.406916 4.591120 4.859000 2.587574 23 H 3.996406 3.218976 5.230212 5.664272 3.629870 24 H 4.342909 3.085649 5.397930 5.498709 2.914536 25 C 3.379754 2.635586 4.211732 4.379610 2.366132 26 H 3.194841 2.930037 4.025419 4.413549 3.025037 27 H 4.474056 3.683880 5.239123 5.322527 3.196017 28 C 3.079156 2.379476 3.448688 3.265771 1.488261 29 H 2.923536 2.769202 2.984232 2.858218 2.191254 30 H 4.132551 3.338767 4.356601 3.972048 2.168253 6 7 8 9 10 6 H 0.000000 7 C 4.692021 0.000000 8 H 4.806213 1.109647 0.000000 9 H 4.930555 1.110176 1.771722 0.000000 10 C 5.970079 1.535245 2.174133 2.180340 0.000000 11 H 6.845084 2.176761 2.568719 2.439957 1.104874 12 H 6.193106 2.173477 2.430351 3.081248 1.107341 13 C 6.226018 2.526657 3.478791 2.901508 1.533670 14 H 7.270515 3.489098 4.325188 3.870013 2.179910 15 H 6.335455 2.778329 3.825423 2.715374 2.173163 16 C 5.407999 2.985214 3.916134 3.560587 2.522417 17 H 5.872137 3.591078 4.332948 4.366406 2.918015 18 H 5.813582 3.897214 4.902188 4.272702 3.472414 19 C 2.648259 3.004424 2.649129 3.207529 4.475984 20 H 2.591667 3.939285 3.443357 4.268506 5.324624 21 H 3.722483 2.579577 1.887755 2.824187 3.977039 22 C 2.887506 3.783526 3.647101 3.509396 5.315918 23 H 3.985394 3.911275 3.648831 3.445144 5.403064 24 H 2.803982 4.815167 4.602614 4.608192 6.347199 25 C 2.957877 3.919005 4.213313 3.442816 5.328723 26 H 3.829748 3.411311 3.854749 2.697107 4.707825 27 H 3.559775 4.970591 5.237297 4.390049 6.363131 28 C 2.199965 4.141478 4.642760 3.955830 5.373937 29 H 3.084577 3.947698 4.681509 3.715088 4.955699 30 H 2.440016 5.241122 5.721960 5.032334 6.451890 11 12 13 14 15 11 H 0.000000 12 H 1.770517 0.000000 13 C 2.179609 2.172452 0.000000 14 H 2.498440 2.520888 1.104679 0.000000 15 H 2.521896 3.088631 1.106840 1.769881 0.000000 16 C 3.486249 2.772253 1.536210 2.179642 2.174752 17 H 3.881229 2.734944 2.179481 2.425440 3.076388 18 H 4.322857 3.825718 2.176792 2.592412 2.420649 19 C 5.083779 4.727920 5.310380 6.346325 5.459563 20 H 5.964734 5.401690 6.196828 7.200140 6.446925 21 H 4.418659 4.188711 5.068663 6.032845 5.273658 22 C 5.793220 5.822849 5.974536 7.057842 5.831888 23 H 5.674430 5.976241 6.202987 7.244557 5.988807 24 H 6.858424 6.778221 6.995436 8.084149 6.879460 25 C 5.854795 6.019297 5.596181 6.691356 5.238155 26 H 5.107496 5.538975 4.929032 5.991026 4.432848 27 H 6.823882 7.094224 6.579437 7.660910 6.120292 28 C 6.127534 5.961109 5.324855 6.400692 5.069011 29 H 5.708417 5.632857 4.633914 5.665158 4.270569 30 H 7.213279 7.025154 6.311467 7.363626 6.015297 16 17 18 19 20 16 C 0.000000 17 H 1.111243 0.000000 18 H 1.108476 1.770365 0.000000 19 C 5.113016 5.615511 5.877078 0.000000 20 H 5.862980 6.225120 6.643767 1.102802 0.000000 21 H 5.148576 5.604420 6.030000 1.102716 1.767510 22 C 5.873151 6.583452 6.452537 1.577770 2.213198 23 H 6.363654 7.106099 6.986965 2.194220 2.854305 24 H 6.766662 7.424996 7.313664 2.181143 2.292029 25 C 5.416681 6.290229 5.751473 2.681943 3.461123 26 H 5.001054 5.962647 5.322480 3.082066 4.055760 27 H 6.415219 7.321344 6.653637 3.577071 4.207144 28 C 4.737019 5.552816 4.903230 3.161083 3.788309 29 H 4.049889 4.964700 4.047659 3.811267 4.578811 30 H 5.619667 6.408095 5.649399 4.006655 4.451559 21 22 23 24 25 21 H 0.000000 22 C 2.227573 0.000000 23 H 2.334740 1.102752 0.000000 24 H 2.958018 1.104709 1.773290 0.000000 25 C 3.366449 1.562826 2.173069 2.176880 0.000000 26 H 3.460898 2.175877 2.370706 3.050827 1.104875 27 H 4.267297 2.175012 2.572153 2.372567 1.101969 28 C 4.033048 2.683434 3.577872 3.089439 1.581536 29 H 4.511991 3.471346 4.213912 4.066538 2.213853 30 H 4.965193 3.349615 4.258093 3.440832 2.231926 26 27 28 29 30 26 H 0.000000 27 H 1.776510 0.000000 28 C 2.179531 2.198389 0.000000 29 H 2.288467 2.841530 1.102657 0.000000 30 H 2.973746 2.348089 1.100366 1.772715 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512629 0.002268 -0.435928 2 6 0 0.878315 0.008501 -0.879939 3 6 0 -1.261865 1.115301 -0.578766 4 1 0 -0.843539 2.023663 -1.011730 5 6 0 1.718753 1.095125 -0.801424 6 1 0 2.543288 1.226480 -1.494060 7 6 0 -1.072812 -1.265552 0.157805 8 1 0 -0.699195 -2.148545 -0.400810 9 1 0 -0.677151 -1.368771 1.189934 10 6 0 -2.607776 -1.284514 0.180244 11 1 0 -2.966327 -2.121144 0.806533 12 1 0 -2.991985 -1.473305 -0.841003 13 6 0 -3.162182 0.047099 0.701383 14 1 0 -4.265305 0.012278 0.748517 15 1 0 -2.811877 0.217573 1.737394 16 6 0 -2.706585 1.207725 -0.196012 17 1 0 -3.317193 1.227422 -1.124253 18 1 0 -2.900550 2.172976 0.313289 19 6 0 1.728827 -1.228712 -0.926643 20 1 0 2.311189 -1.329024 -1.857752 21 1 0 1.140721 -2.155741 -0.823037 22 6 0 2.700703 -1.030308 0.300325 23 1 0 2.704966 -1.956567 0.898729 24 1 0 3.721674 -0.903282 -0.101998 25 6 0 2.404494 0.164554 1.263128 26 1 0 1.600786 -0.144321 1.955514 27 1 0 3.305580 0.348034 1.870348 28 6 0 1.951497 1.528557 0.603170 29 1 0 1.057589 1.915684 1.119809 30 1 0 2.734891 2.296327 0.690521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7979897 0.6152040 0.5483711 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09616 -1.06639 -0.96723 -0.95829 -0.93448 Alpha occ. eigenvalues -- -0.90120 -0.80424 -0.78162 -0.75736 -0.73318 Alpha occ. eigenvalues -- -0.66642 -0.63148 -0.59457 -0.57734 -0.55348 Alpha occ. eigenvalues -- -0.54798 -0.53766 -0.52750 -0.50792 -0.49699 Alpha occ. eigenvalues -- -0.47833 -0.47704 -0.46846 -0.46280 -0.44493 Alpha occ. eigenvalues -- -0.43571 -0.42642 -0.41588 -0.40973 -0.40589 Alpha occ. eigenvalues -- -0.39602 -0.35393 -0.28276 Alpha virt. eigenvalues -- 0.00779 0.07587 0.14205 0.14539 0.14955 Alpha virt. eigenvalues -- 0.15424 0.15581 0.16830 0.17242 0.17833 Alpha virt. eigenvalues -- 0.18252 0.18867 0.19758 0.20397 0.20679 Alpha virt. eigenvalues -- 0.21190 0.21422 0.21840 0.22376 0.22563 Alpha virt. eigenvalues -- 0.22757 0.23053 0.23202 0.23451 0.23703 Alpha virt. eigenvalues -- 0.23982 0.24053 0.24104 0.24167 0.24450 Alpha virt. eigenvalues -- 0.24584 0.25044 0.25265 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09616 -1.06639 -0.96723 -0.95829 -0.93448 1 1 C 1S 0.28300 0.22975 -0.31216 0.28705 -0.07571 2 1PX 0.04409 -0.13585 -0.06733 0.01177 0.00645 3 1PY 0.00482 0.00094 0.07805 0.19138 0.09932 4 1PZ -0.00003 0.02972 0.01194 -0.05563 -0.04718 5 2 C 1S 0.38760 -0.10013 -0.26296 0.16595 0.07038 6 1PX 0.05849 -0.12110 0.09008 -0.10387 0.06998 7 1PY 0.01204 -0.01121 0.09580 0.15390 -0.09569 8 1PZ 0.06186 -0.00621 0.00031 0.02668 -0.04306 9 3 C 1S 0.17577 0.27525 -0.00117 0.38617 0.17688 10 1PX 0.03246 -0.06324 -0.13999 0.06960 -0.10808 11 1PY -0.06089 -0.07620 0.08817 -0.03660 0.05912 12 1PZ 0.01566 0.04011 0.02056 -0.00562 0.00691 13 4 H 1S 0.06684 0.07882 0.00636 0.17994 0.08186 14 5 C 1S 0.32770 -0.16851 0.07635 0.19702 -0.11016 15 1PX -0.03414 -0.01394 0.07859 -0.06919 -0.01927 16 1PY -0.10180 0.04141 0.08576 0.00415 -0.07947 17 1PZ 0.07425 -0.04044 0.10014 0.03509 -0.10341 18 6 H 1S 0.11704 -0.06941 0.03735 0.05359 -0.02877 19 7 C 1S 0.19638 0.29375 -0.26740 -0.17559 -0.31269 20 1PX 0.01160 -0.07965 -0.08207 0.08676 0.04554 21 1PY 0.04464 0.05799 -0.02590 0.08510 0.01942 22 1PZ -0.01990 -0.00983 0.04241 -0.03307 -0.00937 23 8 H 1S 0.08876 0.09980 -0.14444 -0.09726 -0.12996 24 9 H 1S 0.08568 0.11256 -0.11165 -0.08460 -0.13757 25 10 C 1S 0.13646 0.35494 0.03100 -0.31274 -0.23905 26 1PX 0.03253 0.03667 -0.10094 -0.00610 -0.08688 27 1PY 0.02860 0.08110 0.06572 0.00968 0.06205 28 1PZ 0.00056 0.01092 0.02419 -0.02456 0.00034 29 11 H 1S 0.04920 0.13245 0.01216 -0.15267 -0.11866 30 12 H 1S 0.05644 0.14695 0.01529 -0.12833 -0.09603 31 13 C 1S 0.11883 0.36329 0.27018 -0.16759 0.10843 32 1PX 0.03020 0.06501 -0.01062 0.00492 -0.01691 33 1PY -0.00731 -0.01254 0.05489 0.10294 0.14091 34 1PZ -0.02265 -0.06221 -0.02989 -0.01008 -0.03051 35 14 H 1S 0.04114 0.13644 0.12745 -0.08082 0.05542 36 15 H 1S 0.05037 0.14941 0.10961 -0.07194 0.04139 37 16 C 1S 0.11400 0.33412 0.28731 0.13421 0.34905 38 1PX 0.02705 0.03571 -0.03871 0.10107 0.00934 39 1PY -0.03102 -0.07993 -0.02028 0.04786 0.02439 40 1PZ 0.00587 0.02520 0.03268 -0.04957 -0.00208 41 17 H 1S 0.04386 0.13306 0.12595 0.05335 0.15491 42 18 H 1S 0.03999 0.12286 0.13208 0.06224 0.16772 43 19 C 1S 0.31052 -0.14311 -0.23314 -0.23311 0.32963 44 1PX -0.01275 -0.02633 0.07795 -0.06220 0.04599 45 1PY 0.08738 -0.04374 -0.01315 0.04823 -0.00400 46 1PZ 0.05321 -0.02622 0.02024 -0.04628 0.01787 47 20 H 1S 0.11662 -0.06015 -0.09276 -0.10445 0.15549 48 21 H 1S 0.12144 -0.03547 -0.13206 -0.11771 0.13025 49 22 C 1S 0.28292 -0.17246 0.06099 -0.30552 0.23980 50 1PX -0.05882 0.02287 0.04016 0.00996 -0.02374 51 1PY 0.05422 -0.03425 0.07174 0.02739 -0.06625 52 1PZ -0.02567 0.00910 0.09207 0.01639 -0.08526 53 23 H 1S 0.10487 -0.06372 0.02269 -0.14850 0.11450 54 24 H 1S 0.11452 -0.07393 0.03501 -0.13637 0.10999 55 25 C 1S 0.27571 -0.17296 0.30646 -0.10635 -0.12745 56 1PX -0.02566 0.00616 0.00245 -0.03737 0.03363 57 1PY 0.00233 -0.00223 0.06367 0.10056 -0.12955 58 1PZ -0.07780 0.04407 -0.00748 0.00940 -0.02168 59 26 H 1S 0.11671 -0.06664 0.12440 -0.04658 -0.06116 60 27 H 1S 0.09942 -0.06694 0.14599 -0.05398 -0.06151 61 28 C 1S 0.27775 -0.16348 0.32626 0.15007 -0.32382 62 1PX -0.00967 -0.00843 0.03606 -0.04184 -0.00254 63 1PY -0.08822 0.04862 -0.03603 0.01734 0.00219 64 1PZ -0.04792 0.02263 0.02438 -0.05326 -0.00468 65 29 H 1S 0.10976 -0.05567 0.13129 0.08064 -0.14573 66 30 H 1S 0.09551 -0.06151 0.15067 0.05734 -0.14839 6 7 8 9 10 O O O O O Eigenvalues -- -0.90120 -0.80424 -0.78162 -0.75736 -0.73318 1 1 C 1S -0.21117 -0.15727 0.16130 0.09055 -0.13471 2 1PX 0.12641 -0.07491 0.17838 -0.06166 0.08228 3 1PY -0.02727 -0.19695 -0.16359 0.14825 0.04230 4 1PZ -0.02622 0.08446 0.01301 -0.05029 -0.08111 5 2 C 1S 0.25566 -0.15896 0.17276 -0.13824 0.17957 6 1PX 0.17587 0.08885 -0.15549 -0.10316 0.06011 7 1PY 0.07171 -0.14272 -0.13415 -0.17339 -0.09030 8 1PZ -0.03974 -0.01669 0.05071 -0.00546 -0.05548 9 3 C 1S -0.24471 -0.06187 -0.27385 0.16588 0.06770 10 1PX -0.02899 -0.21667 0.03222 0.13038 -0.07678 11 1PY 0.05727 0.09036 -0.07909 -0.05804 0.12145 12 1PZ -0.00502 0.03158 0.03404 -0.02185 -0.05106 13 4 H 1S -0.08790 -0.03725 -0.16641 0.08009 0.08241 14 5 C 1S 0.35934 -0.02520 -0.21310 -0.26801 -0.12896 15 1PX -0.02518 0.10663 -0.07561 0.02565 -0.08509 16 1PY -0.07546 0.09373 -0.04769 0.12400 -0.14076 17 1PZ -0.03000 0.07498 0.03293 0.12247 -0.06320 18 6 H 1S 0.16117 0.01387 -0.14936 -0.14833 -0.08948 19 7 C 1S -0.13623 0.28916 0.02136 -0.22745 -0.11646 20 1PX -0.06211 0.08258 0.20578 -0.04888 -0.11665 21 1PY -0.05299 -0.08184 0.07512 0.06460 -0.09691 22 1PZ 0.02497 0.00708 -0.02002 -0.03650 -0.02151 23 8 H 1S -0.05391 0.19037 0.02493 -0.11676 -0.01695 24 9 H 1S -0.05906 0.15158 0.03900 -0.13596 -0.08134 25 10 C 1S 0.14927 -0.16876 -0.28942 0.09302 0.23252 26 1PX -0.09615 0.16931 -0.03025 -0.12709 -0.05796 27 1PY 0.03173 -0.05051 0.13464 0.03527 -0.13332 28 1PZ 0.03457 -0.04468 0.05636 0.01854 -0.06672 29 11 H 1S 0.08249 -0.10078 -0.16620 0.05690 0.15600 30 12 H 1S 0.06509 -0.07932 -0.16700 0.05283 0.16875 31 13 C 1S 0.25009 -0.20603 0.29219 0.09493 -0.19436 32 1PX -0.03787 0.04572 -0.08375 -0.01998 0.02361 33 1PY -0.03836 0.15562 0.13265 -0.11882 -0.07804 34 1PZ 0.01068 -0.05944 0.07570 0.03820 -0.09955 35 14 H 1S 0.13492 -0.12381 0.18072 0.05810 -0.10398 36 15 H 1S 0.10772 -0.10079 0.16953 0.04776 -0.14695 37 16 C 1S -0.00210 0.29487 0.02466 -0.20252 0.09549 38 1PX -0.10773 -0.00392 -0.17380 0.07463 0.04227 39 1PY -0.04216 0.10784 -0.06440 -0.07647 0.09080 40 1PZ 0.06026 -0.05102 0.13497 0.00990 -0.11643 41 17 H 1S 0.00468 0.15657 0.00040 -0.11996 0.08959 42 18 H 1S 0.00484 0.17212 0.03244 -0.13510 0.05491 43 19 C 1S 0.11718 0.21096 0.01329 0.31615 0.12523 44 1PX -0.05695 -0.02519 -0.16345 0.00997 -0.15428 45 1PY 0.09222 -0.08753 0.01988 -0.16314 0.06933 46 1PZ -0.08191 -0.05523 -0.01978 -0.06538 -0.11069 47 20 H 1S 0.06871 0.11806 -0.03737 0.18814 0.05807 48 21 H 1S 0.01751 0.15745 0.04924 0.20699 0.06009 49 22 C 1S -0.28934 -0.14961 -0.18522 -0.08004 -0.28954 50 1PX -0.04683 -0.05543 -0.06974 -0.05688 -0.12379 51 1PY -0.01573 -0.03682 0.05918 -0.08946 0.13017 52 1PZ -0.13142 -0.10705 0.06847 -0.13423 0.05472 53 23 H 1S -0.16541 -0.08318 -0.09170 -0.03509 -0.18183 54 24 H 1S -0.12999 -0.07645 -0.13360 -0.04388 -0.20495 55 25 C 1S -0.34898 -0.10954 0.19287 -0.08834 0.30016 56 1PX -0.04827 -0.04400 -0.03909 -0.04716 -0.03974 57 1PY 0.08971 0.13620 0.04599 0.15536 0.04691 58 1PZ -0.04713 -0.01336 0.10038 0.01247 0.16341 59 26 H 1S -0.17173 -0.05510 0.13636 -0.04100 0.20505 60 27 H 1S -0.18819 -0.06194 0.10663 -0.04304 0.17736 61 28 C 1S 0.05091 0.25062 -0.00052 0.29142 -0.12974 62 1PX -0.04575 0.02117 0.00025 0.00185 0.01442 63 1PY 0.03721 0.08216 -0.04604 0.13577 -0.13055 64 1PZ -0.14470 0.01546 0.14096 0.13195 0.15497 65 29 H 1S 0.00919 0.12122 0.02741 0.19771 -0.05009 66 30 H 1S 0.01316 0.15572 -0.01166 0.19572 -0.10026 11 12 13 14 15 O O O O O Eigenvalues -- -0.66642 -0.63148 -0.59457 -0.57734 -0.55348 1 1 C 1S 0.07312 -0.21114 0.04788 -0.00336 0.00901 2 1PX 0.27968 0.16377 0.13138 0.05392 -0.00471 3 1PY -0.07325 0.11028 -0.00777 -0.02270 0.12116 4 1PZ -0.08413 0.00816 -0.16008 -0.00542 -0.02104 5 2 C 1S 0.18533 0.05062 -0.01460 0.16915 0.04121 6 1PX -0.22861 0.01029 -0.20462 0.03793 -0.03155 7 1PY -0.01094 0.06706 -0.01263 -0.09571 0.29471 8 1PZ 0.11397 0.04783 -0.11404 -0.06247 -0.13701 9 3 C 1S -0.18531 0.16500 0.02453 -0.00235 -0.11306 10 1PX -0.01565 0.07645 0.13624 -0.03932 0.07993 11 1PY 0.03991 0.35162 0.12516 0.03971 -0.13120 12 1PZ -0.04062 -0.05946 -0.15571 0.02073 0.05632 13 4 H 1S -0.06193 0.30161 0.15484 0.00147 -0.11904 14 5 C 1S -0.15935 -0.06348 0.09697 -0.19999 0.06355 15 1PX -0.17384 -0.16514 0.15590 -0.04865 -0.24060 16 1PY 0.00457 -0.04255 0.16348 -0.15554 -0.04003 17 1PZ 0.15974 0.07577 -0.17891 -0.03128 -0.17382 18 6 H 1S -0.22086 -0.14714 0.22082 -0.12196 -0.01100 19 7 C 1S -0.10012 0.09866 0.01634 0.02407 0.02186 20 1PX 0.00846 0.05042 0.13043 -0.06396 -0.13094 21 1PY -0.04167 -0.25811 -0.19381 0.03810 -0.01949 22 1PZ -0.09489 0.23054 -0.11472 0.08992 0.08076 23 8 H 1S 0.00327 0.11850 0.18973 -0.07570 -0.04111 24 9 H 1S -0.09808 0.21711 -0.02227 0.04237 0.03339 25 10 C 1S 0.13859 -0.05141 -0.03186 0.01976 0.01676 26 1PX -0.11405 0.03842 -0.11399 0.07773 0.13586 27 1PY -0.12444 -0.12090 -0.14361 -0.01504 -0.02603 28 1PZ -0.11749 0.23779 -0.03956 0.11399 0.01480 29 11 H 1S 0.10631 0.11583 0.06859 0.04474 -0.00303 30 12 H 1S 0.17210 -0.16073 0.05413 -0.07880 -0.03119 31 13 C 1S -0.12398 0.07449 0.03310 -0.01740 -0.03315 32 1PX -0.06994 -0.05250 -0.25509 0.10632 0.10118 33 1PY 0.00335 -0.01712 0.01463 -0.00182 0.11079 34 1PZ -0.15023 0.27200 0.04759 0.09568 -0.02146 35 14 H 1S -0.01754 0.07827 0.18989 -0.07865 -0.09118 36 15 H 1S -0.15911 0.19045 -0.00706 0.07544 0.00484 37 16 C 1S 0.15996 -0.07841 -0.02497 0.01557 0.05607 38 1PX -0.17730 0.09796 -0.14761 0.06460 -0.11853 39 1PY 0.09929 0.17835 0.11326 0.06786 0.00056 40 1PZ -0.08346 0.06850 -0.05020 0.05224 0.10481 41 17 H 1S 0.18180 -0.10538 0.07419 -0.04633 0.01104 42 18 H 1S 0.12497 0.07521 0.05793 0.05691 0.07585 43 19 C 1S -0.12941 -0.02749 -0.01895 -0.03230 -0.00174 44 1PX -0.05399 -0.02895 -0.07041 0.09206 0.18576 45 1PY 0.02392 -0.02273 -0.15633 0.31785 -0.15541 46 1PZ 0.16564 0.08721 -0.15036 -0.13935 -0.27721 47 20 H 1S -0.16976 -0.07202 0.06589 0.07774 0.24188 48 21 H 1S -0.04617 0.02526 0.11463 -0.24956 -0.00062 49 22 C 1S 0.18112 0.03451 -0.03446 0.03661 -0.03479 50 1PX 0.04486 -0.05731 0.18825 0.28455 0.19731 51 1PY -0.11445 -0.06878 -0.03202 0.21435 -0.24110 52 1PZ 0.02802 0.03012 0.07804 -0.19337 0.01179 53 23 H 1S 0.15512 0.06598 0.03233 -0.18294 0.13202 54 24 H 1S 0.09179 -0.03375 0.08432 0.26367 0.09027 55 25 C 1S -0.17458 -0.04198 0.02945 -0.03219 -0.02051 56 1PX -0.03986 -0.10636 0.27210 0.28361 -0.01377 57 1PY -0.02945 -0.03953 0.02215 0.17166 0.01600 58 1PZ -0.09765 0.00335 0.11046 -0.11544 0.32535 59 26 H 1S -0.09475 0.04429 -0.07734 -0.23895 0.13860 60 27 H 1S -0.13919 -0.08099 0.21140 0.12361 0.11087 61 28 C 1S 0.14539 0.02041 -0.03309 0.05286 -0.01559 62 1PX -0.11122 -0.14846 0.22611 0.19470 -0.23060 63 1PY 0.11353 0.00664 0.13870 0.07560 0.15450 64 1PZ 0.04250 0.04687 -0.06811 0.17388 0.17948 65 29 H 1S 0.15828 0.10726 -0.12248 -0.01073 0.21797 66 30 H 1S 0.07014 -0.05432 0.15636 0.16663 -0.03465 16 17 18 19 20 O O O O O Eigenvalues -- -0.54798 -0.53766 -0.52750 -0.50792 -0.49699 1 1 C 1S 0.05997 -0.17230 -0.03686 0.09514 -0.05176 2 1PX 0.11152 -0.02827 -0.04084 -0.15608 -0.09066 3 1PY -0.05435 -0.10419 0.03106 -0.03105 0.36953 4 1PZ 0.03792 -0.09131 -0.09501 0.03954 -0.11460 5 2 C 1S 0.08680 0.16089 -0.00031 -0.02489 0.03478 6 1PX -0.11730 0.13105 0.01732 0.13157 0.09247 7 1PY -0.13573 -0.07622 0.01506 -0.15337 0.02189 8 1PZ -0.00155 -0.14658 -0.00637 -0.08884 -0.02379 9 3 C 1S -0.06313 0.09705 0.01439 0.02007 0.00813 10 1PX -0.11695 -0.16864 0.03870 0.08731 0.18896 11 1PY -0.01282 0.12904 -0.00101 -0.06932 -0.29039 12 1PZ 0.13684 -0.10530 0.06518 0.02117 -0.01539 13 4 H 1S -0.10977 0.11376 -0.00078 -0.01325 -0.12292 14 5 C 1S 0.05219 -0.02865 -0.00749 -0.05368 -0.06233 15 1PX 0.12810 -0.07179 -0.04300 0.18483 -0.02402 16 1PY 0.11649 -0.07649 -0.01701 -0.03908 -0.09342 17 1PZ -0.09509 -0.17856 0.06655 -0.28898 -0.02705 18 6 H 1S 0.14343 0.01550 -0.06055 0.20202 -0.05207 19 7 C 1S -0.11767 0.05747 -0.00419 0.01434 -0.00171 20 1PX -0.07023 -0.01871 -0.15857 0.04719 -0.18772 21 1PY 0.16513 -0.08234 -0.19202 0.08740 -0.26207 22 1PZ 0.10096 -0.12005 -0.39650 -0.07344 0.18652 23 8 H 1S -0.18906 0.11441 0.21759 -0.02650 0.04299 24 9 H 1S -0.01825 -0.04943 -0.28972 -0.03045 0.09408 25 10 C 1S 0.09868 -0.04945 0.00163 -0.01482 -0.02998 26 1PX 0.00834 0.06301 0.15768 -0.05624 0.19301 27 1PY -0.03523 0.26055 -0.11307 -0.20569 -0.15270 28 1PZ 0.20600 -0.13486 -0.30142 -0.04507 0.08670 29 11 H 1S 0.14930 -0.23678 -0.09905 0.10323 0.06171 30 12 H 1S -0.08475 0.01802 0.16846 0.06096 -0.10195 31 13 C 1S -0.06768 0.10164 0.02866 -0.04771 -0.00793 32 1PX 0.31635 0.06734 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-0.21265 59 26 H 1S -0.25947 0.07166 -0.00629 0.35311 0.35225 60 27 H 1S 0.00549 0.13720 -0.19035 0.22344 0.26824 61 28 C 1S 0.00290 -0.18236 -0.07625 -0.27740 0.34446 62 1PX 0.15175 0.18224 -0.07933 -0.08560 -0.00425 63 1PY 0.08297 0.01882 -0.09539 -0.23718 0.11613 64 1PZ -0.05644 0.02685 -0.01690 -0.01521 0.09059 65 29 H 1S 0.12051 0.23832 0.02729 0.17236 -0.29775 66 30 H 1S -0.14389 -0.01110 0.15466 0.35067 -0.29056 61 62 63 64 65 V V V V V Eigenvalues -- 0.24104 0.24167 0.24450 0.24584 0.25044 1 1 C 1S 0.08842 0.02642 0.13083 0.03834 0.11612 2 1PX -0.07087 0.06116 -0.14713 -0.04386 0.08323 3 1PY 0.03430 0.02817 0.03834 -0.02003 -0.01592 4 1PZ 0.02601 -0.00465 0.01319 0.04317 -0.02877 5 2 C 1S 0.03507 -0.05735 0.08718 0.01667 -0.01826 6 1PX 0.01325 0.01255 0.03072 -0.01348 0.20230 7 1PY -0.02556 0.02163 0.04962 -0.03291 0.03822 8 1PZ -0.00430 -0.00651 0.01975 -0.00221 -0.07418 9 3 C 1S 0.02777 -0.09664 0.07574 0.14244 0.04088 10 1PX -0.02839 -0.16118 -0.03012 0.08404 -0.04668 11 1PY 0.18033 -0.13112 0.32767 0.21807 0.07035 12 1PZ -0.05428 0.06925 -0.09686 -0.11662 -0.01336 13 4 H 1S -0.16935 0.24148 -0.31704 -0.31890 -0.07915 14 5 C 1S 0.08684 -0.02788 -0.00160 0.05197 -0.35509 15 1PX 0.09112 -0.03250 0.09957 0.02794 -0.32162 16 1PY 0.04333 -0.05091 0.07303 0.00920 0.02937 17 1PZ -0.02736 -0.02329 -0.04705 -0.02500 0.29839 18 6 H 1S -0.15127 0.04123 -0.09692 -0.07275 0.60685 19 7 C 1S -0.03062 -0.19208 -0.08551 0.10375 -0.01612 20 1PX -0.05723 -0.09402 0.06224 -0.03595 -0.03193 21 1PY -0.05606 0.10721 -0.03352 -0.14926 -0.02084 22 1PZ -0.04247 -0.11830 0.04871 -0.03350 0.01746 23 8 H 1S -0.04121 0.17626 0.05535 -0.18126 0.01198 24 9 H 1S 0.06985 0.23851 -0.00019 -0.05130 0.00338 25 10 C 1S -0.27072 -0.13240 0.34229 -0.25380 -0.02216 26 1PX 0.12865 0.08899 -0.09927 0.03993 -0.00273 27 1PY 0.07678 0.02344 -0.08107 0.18318 0.02020 28 1PZ 0.03832 0.19595 -0.07097 0.13663 0.00011 29 11 H 1S 0.22888 0.01379 -0.24475 0.19484 0.02236 30 12 H 1S 0.24908 0.25083 -0.31483 0.29240 0.01327 31 13 C 1S 0.33620 -0.11119 -0.15821 -0.36902 -0.02991 32 1PX -0.11217 -0.04480 0.03096 0.07697 0.01893 33 1PY -0.00103 0.00550 0.09460 -0.10318 0.00031 34 1PZ 0.11879 -0.23523 -0.02842 -0.19899 -0.01671 35 14 H 1S -0.30563 0.02145 0.12326 0.27186 0.03000 36 15 H 1S -0.28432 0.25136 0.09806 0.36906 0.02322 37 16 C 1S -0.23316 -0.28839 -0.27510 0.09589 -0.06946 38 1PX 0.10225 0.10438 0.08327 -0.06122 -0.01446 39 1PY -0.09997 -0.04459 -0.23118 -0.04192 -0.03698 40 1PZ 0.00341 0.13827 0.06612 0.09876 0.02678 41 17 H 1S 0.19150 0.30816 0.24810 -0.03101 0.05027 42 18 H 1S 0.23110 0.15641 0.30321 -0.07731 0.05142 43 19 C 1S -0.11264 0.13832 0.05030 -0.11055 -0.04541 44 1PX -0.00011 -0.04784 -0.00131 0.02929 -0.02864 45 1PY 0.03362 -0.08115 -0.06685 0.06772 -0.03519 46 1PZ 0.03321 -0.01281 -0.02024 0.02220 0.02989 47 20 H 1S 0.09538 -0.07646 -0.04366 0.07038 0.04652 48 21 H 1S 0.09335 -0.18172 -0.07946 0.14222 -0.00705 49 22 C 1S 0.03010 -0.06140 -0.00495 0.00013 0.05635 50 1PX 0.00572 0.01756 -0.00580 -0.02112 0.03957 51 1PY -0.03009 0.04091 0.01635 -0.01955 0.00783 52 1PZ -0.03070 -0.03387 0.00766 -0.00655 -0.00851 53 23 H 1S -0.02389 0.08371 0.01079 -0.01364 -0.01997 54 24 H 1S -0.02695 0.01491 0.00983 0.01341 -0.07183 55 25 C 1S 0.13779 0.08240 -0.02102 0.00223 0.01564 56 1PX 0.00610 -0.03356 0.01875 0.02002 -0.06544 57 1PY 0.01780 -0.05736 0.01090 0.00089 0.02835 58 1PZ 0.08224 0.06137 -0.00818 -0.00787 0.02852 59 26 H 1S -0.12458 -0.11972 0.02965 0.01648 -0.06018 60 27 H 1S -0.12725 -0.04018 0.00011 -0.01159 0.01691 61 28 C 1S -0.16312 0.18363 -0.02051 -0.01038 -0.18368 62 1PX -0.03574 0.00769 -0.05299 -0.01826 0.17709 63 1PY -0.07164 0.11329 -0.04120 -0.00528 -0.07715 64 1PZ -0.02444 0.01994 0.00329 0.01518 -0.13647 65 29 H 1S 0.11400 -0.14972 -0.01094 -0.00638 0.29842 66 30 H 1S 0.16931 -0.17980 0.06644 0.02074 0.04355 66 V Eigenvalues -- 0.25265 1 1 C 1S 0.12128 2 1PX -0.00888 3 1PY 0.31968 4 1PZ -0.09229 5 2 C 1S -0.06067 6 1PX 0.04422 7 1PY -0.15384 8 1PZ -0.01830 9 3 C 1S -0.29557 10 1PX -0.25422 11 1PY -0.02404 12 1PZ 0.07921 13 4 H 1S 0.31799 14 5 C 1S 0.05545 15 1PX -0.06799 16 1PY -0.04510 17 1PZ 0.00675 18 6 H 1S 0.00633 19 7 C 1S 0.36796 20 1PX 0.13857 21 1PY -0.12032 22 1PZ 0.01307 23 8 H 1S -0.33356 24 9 H 1S -0.26648 25 10 C 1S 0.03004 26 1PX -0.09844 27 1PY -0.00478 28 1PZ 0.01325 29 11 H 1S -0.04143 30 12 H 1S -0.03187 31 13 C 1S -0.03506 32 1PX 0.02388 33 1PY 0.05761 34 1PZ -0.04090 35 14 H 1S 0.03640 36 15 H 1S 0.04134 37 16 C 1S -0.17207 38 1PX 0.06894 39 1PY -0.06111 40 1PZ 0.02411 41 17 H 1S 0.13972 42 18 H 1S 0.12999 43 19 C 1S -0.19994 44 1PX 0.04339 45 1PY 0.08540 46 1PZ 0.04198 47 20 H 1S 0.12380 48 21 H 1S 0.22207 49 22 C 1S 0.00231 50 1PX -0.03253 51 1PY -0.02130 52 1PZ -0.01874 53 23 H 1S -0.01234 54 24 H 1S 0.01283 55 25 C 1S -0.02233 56 1PX 0.02298 57 1PY -0.00555 58 1PZ -0.02446 59 26 H 1S 0.04667 60 27 H 1S 0.00961 61 28 C 1S 0.02279 62 1PX 0.01359 63 1PY 0.02163 64 1PZ 0.02536 65 29 H 1S -0.02423 66 30 H 1S -0.03263 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09153 2 1PX 0.00531 0.95176 3 1PY -0.01356 -0.00307 0.96107 4 1PZ 0.00606 0.02118 0.00923 0.98250 5 2 C 1S 0.28884 0.46253 -0.01095 -0.16409 1.10250 6 1PX -0.43961 -0.54882 0.01834 0.24201 -0.02665 7 1PY -0.01512 -0.01802 0.10153 0.00805 -0.00829 8 1PZ 0.18005 0.31463 0.03823 0.21508 -0.03813 9 3 C 1S 0.32822 -0.28484 0.41117 -0.04398 -0.02060 10 1PX 0.26942 -0.03292 0.39100 0.16088 -0.01552 11 1PY -0.43318 0.40218 -0.29888 0.28515 0.00460 12 1PZ 0.05442 0.13752 0.28768 0.78837 0.00077 13 4 H 1S -0.01331 0.02156 -0.00745 -0.00214 -0.01516 14 5 C 1S -0.01142 -0.01183 -0.00205 0.01118 0.31010 15 1PX 0.03210 0.02798 -0.00895 -0.02358 -0.36132 16 1PY -0.00146 0.01024 -0.00404 -0.00328 -0.34031 17 1PZ 0.00173 0.00073 0.00536 -0.00750 -0.07333 18 6 H 1S 0.04727 0.06703 0.00133 -0.00653 -0.01742 19 7 C 1S 0.23885 -0.16392 -0.35468 0.15932 -0.01880 20 1PX 0.16861 -0.00507 -0.22304 0.11260 -0.01656 21 1PY 0.41635 -0.24520 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0.00365 -0.00026 -0.00004 0.00642 61 28 C 1S -0.00843 -0.01410 -0.00653 -0.02010 -0.00523 62 1PX 0.00514 0.00663 0.00240 0.00482 0.01517 63 1PY -0.00193 0.00092 0.00132 0.00858 0.00011 64 1PZ 0.00692 0.01867 0.00540 0.02124 0.00815 65 29 H 1S 0.00540 0.00624 0.00635 0.00707 -0.01110 66 30 H 1S 0.00344 0.00657 0.00331 0.00781 0.04084 6 7 8 9 10 6 1PX 0.95193 7 1PY 0.02423 0.95323 8 1PZ 0.01116 0.04141 1.00513 9 3 C 1S 0.01907 -0.00169 -0.00192 1.11410 10 1PX 0.00599 0.01218 -0.00666 0.01632 0.98703 11 1PY -0.01042 -0.01509 0.02956 0.05706 0.02931 12 1PZ 0.00375 -0.02254 0.00313 -0.02299 0.00389 13 4 H 1S 0.01779 0.00518 -0.00587 0.56755 0.30758 14 5 C 1S 0.24346 0.42480 -0.06617 -0.01308 -0.00401 15 1PX -0.00868 -0.47481 0.43403 0.01969 -0.02675 16 1PY -0.48273 -0.25961 -0.53538 -0.01158 0.05445 17 1PZ 0.06548 -0.11571 0.46214 0.01131 -0.02322 18 6 H 1S 0.00244 -0.02056 0.01075 0.00262 0.00250 19 7 C 1S 0.01989 0.00490 -0.01308 -0.00403 -0.00132 20 1PX 0.01603 -0.01019 -0.00146 0.00093 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0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.250378 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.869566 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.877291 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.226660 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.857213 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871800 Mulliken charges: 1 1 C 0.013138 2 C -0.012789 3 C -0.185869 4 H 0.145463 5 C -0.214183 6 H 0.138568 7 C -0.269698 8 H 0.136385 9 H 0.142164 10 C -0.245440 11 H 0.121814 12 H 0.133645 13 C -0.248512 14 H 0.122318 15 H 0.131911 16 C -0.251911 17 H 0.139299 18 H 0.132496 19 C -0.260436 20 H 0.143008 21 H 0.137352 22 C -0.245556 23 H 0.122532 24 H 0.127208 25 C -0.250378 26 H 0.130434 27 H 0.122709 28 C -0.226660 29 H 0.142787 30 H 0.128200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013138 2 C -0.012789 3 C -0.040406 5 C -0.075615 7 C 0.008851 10 C 0.010019 13 C 0.005717 16 C 0.019885 19 C 0.019924 22 C 0.004185 25 C 0.002765 28 C 0.044327 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2687 Y= -0.8825 Z= 1.0070 Tot= 1.3657 N-N= 4.126322471913D+02 E-N=-7.414514704939D+02 KE=-4.348031356893D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096158 -1.161053 2 O -1.066394 -1.131189 3 O -0.967233 -1.029297 4 O -0.958292 -1.017482 5 O -0.934482 -0.999434 6 O -0.901203 -0.959047 7 O -0.804243 -0.855991 8 O -0.781623 -0.832248 9 O -0.757360 -0.813078 10 O -0.733182 -0.789824 11 O -0.666415 -0.721145 12 O -0.631477 -0.680322 13 O -0.594567 -0.633737 14 O -0.577342 -0.625385 15 O -0.553476 -0.581476 16 O -0.547978 -0.594892 17 O -0.537662 -0.578964 18 O -0.527496 -0.573779 19 O -0.507918 -0.545688 20 O -0.496990 -0.516914 21 O -0.478329 -0.519548 22 O -0.477039 -0.523059 23 O -0.468461 -0.483561 24 O -0.462800 -0.501557 25 O -0.444927 -0.508192 26 O -0.435713 -0.472537 27 O -0.426418 -0.455466 28 O -0.415883 -0.483202 29 O -0.409725 -0.470501 30 O -0.405891 -0.444986 31 O -0.396017 -0.448703 32 O -0.353934 -0.425291 33 O -0.282758 -0.362607 34 V 0.007787 -0.330583 35 V 0.075873 -0.290178 36 V 0.142052 -0.228869 37 V 0.145394 -0.234375 38 V 0.149550 -0.223008 39 V 0.154241 -0.214513 40 V 0.155807 -0.213734 41 V 0.168296 -0.224357 42 V 0.172422 -0.228186 43 V 0.178335 -0.231463 44 V 0.182522 -0.236993 45 V 0.188670 -0.217074 46 V 0.197582 -0.234364 47 V 0.203973 -0.261543 48 V 0.206792 -0.270218 49 V 0.211898 -0.254231 50 V 0.214224 -0.263619 51 V 0.218398 -0.254328 52 V 0.223756 -0.251246 53 V 0.225627 -0.249322 54 V 0.227568 -0.250529 55 V 0.230531 -0.236106 56 V 0.232024 -0.269859 57 V 0.234507 -0.235737 58 V 0.237029 -0.266584 59 V 0.239823 -0.259683 60 V 0.240528 -0.275977 61 V 0.241035 -0.271930 62 V 0.241668 -0.261773 63 V 0.244502 -0.253483 64 V 0.245840 -0.259985 65 V 0.250439 -0.250493 66 V 0.252647 -0.245905 Total kinetic energy from orbitals=-4.348031356893D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C12H18|LO915|20-Mar-2018| 0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine po p=full gfprint||IRC_initial||0,1|C,-0.513803219,0.0995277285,0.3991856 375|C,0.878076326,0.1403763854,0.8384053588|C,-1.2908765146,-0.9474159 049,0.7465551546|H,-0.8945009896,-1.7693732058,1.3422483335|C,1.690042 1645,-0.963165312,0.9655246957|H,2.5133633146,-0.9840572447,1.67161386 15|C,-1.0433195655,1.2481110407,-0.421826123|H,-0.645179624,2.20997427 39,-0.0376118263|H,-0.6487729985,1.1463263629,-1.4545235679|C,-2.57735 92221,1.3022838228,-0.4494779161|H,-2.9165032007,2.0161172868,-1.22159 88077|H,-2.9529948482,1.6885028406,0.5179606066|C,-3.1676203998,-0.088 455445,-0.7132600421|H,-4.2696440751,-0.0345058252,-0.7675556839|H,-2. 8254588186,-0.458568564,-1.6986715633|C,-2.7388319897,-1.0723083096,0. 3858823094|H,-3.3464735032,-0.9023527995,1.3006220723|H,-2.9593195669, -2.1103870424,0.0657309542|C,1.7602481622,1.3420728143,0.6541593826|H, 2.3482687238,1.5995268203,1.5508875384|H,1.1957892565,2.2483135622,0.3 783016416|C,2.7223820661,0.8927473849,-0.5127862498|H,2.7483312576,1.6 90416931,-1.2737799189|H,3.7411633052,0.8167604683,-0.0924383238|C,2.3 921903731,-0.4529304731,-1.2356629001|H,1.5942495718,-0.258199469,-1.9 746619187|H,3.2861222914,-0.769935954,-1.7966696057|C,1.906629293,-1.6 573574898,-0.332977047|H,1.0012594502,-2.1109435352,-0.7693463715|H,2. 6697299798,-2.4479461487,-0.2742166808||Version=EM64W-G09RevD.01|State =1-A|HF=0.0669706|RMSD=9.141e-009|RMSF=6.319e-006|Dipole=0.1132116,0.2 641691,-0.4539566|PG=C01 [X(C12H18)]||@ THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 12:53:49 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\YEAR 3\Transition states\Extension\IRC_initial.chk" ----------- IRC_initial ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.513803219,0.0995277285,0.3991856375 C,0,0.878076326,0.1403763854,0.8384053588 C,0,-1.2908765146,-0.9474159049,0.7465551546 H,0,-0.8945009896,-1.7693732058,1.3422483335 C,0,1.6900421645,-0.963165312,0.9655246957 H,0,2.5133633146,-0.9840572447,1.6716138615 C,0,-1.0433195655,1.2481110407,-0.421826123 H,0,-0.645179624,2.2099742739,-0.0376118263 H,0,-0.6487729985,1.1463263629,-1.4545235679 C,0,-2.5773592221,1.3022838228,-0.4494779161 H,0,-2.9165032007,2.0161172868,-1.2215988077 H,0,-2.9529948482,1.6885028406,0.5179606066 C,0,-3.1676203998,-0.088455445,-0.7132600421 H,0,-4.2696440751,-0.0345058252,-0.7675556839 H,0,-2.8254588186,-0.458568564,-1.6986715633 C,0,-2.7388319897,-1.0723083096,0.3858823094 H,0,-3.3464735032,-0.9023527995,1.3006220723 H,0,-2.9593195669,-2.1103870424,0.0657309542 C,0,1.7602481622,1.3420728143,0.6541593826 H,0,2.3482687238,1.5995268203,1.5508875384 H,0,1.1957892565,2.2483135622,0.3783016416 C,0,2.7223820661,0.8927473849,-0.5127862498 H,0,2.7483312576,1.690416931,-1.2737799189 H,0,3.7411633052,0.8167604683,-0.0924383238 C,0,2.3921903731,-0.4529304731,-1.2356629001 H,0,1.5942495718,-0.258199469,-1.9746619187 H,0,3.2861222914,-0.769935954,-1.7966696057 C,0,1.906629293,-1.6573574898,-0.332977047 H,0,1.0012594502,-2.1109435352,-0.7693463715 H,0,2.6697299798,-2.4479461487,-0.2742166808 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4601 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3493 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5079 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.376 calculate D2E/DX2 analytically ! ! R5 R(2,19) 1.5021 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0898 calculate D2E/DX2 analytically ! ! R7 R(3,16) 1.4974 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0848 calculate D2E/DX2 analytically ! ! R9 R(5,28) 1.4883 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.1096 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.1102 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.5352 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.1049 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.1073 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.5337 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.1047 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.1068 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.5362 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.1112 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.1085 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.1028 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.1027 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.5778 calculate D2E/DX2 analytically ! ! R24 R(22,23) 1.1028 calculate D2E/DX2 analytically ! ! R25 R(22,24) 1.1047 calculate D2E/DX2 analytically ! ! R26 R(22,25) 1.5628 calculate D2E/DX2 analytically ! ! R27 R(25,26) 1.1049 calculate D2E/DX2 analytically ! ! R28 R(25,27) 1.102 calculate D2E/DX2 analytically ! ! R29 R(25,28) 1.5815 calculate D2E/DX2 analytically ! ! R30 R(28,29) 1.1027 calculate D2E/DX2 analytically ! ! R31 R(28,30) 1.1004 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.5553 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.505 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 121.9358 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 124.6032 calculate D2E/DX2 analytically ! ! A5 A(1,2,19) 123.0479 calculate D2E/DX2 analytically ! ! A6 A(5,2,19) 107.8419 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 121.0973 calculate D2E/DX2 analytically ! ! A8 A(1,3,16) 124.0277 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 114.864 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 121.563 calculate D2E/DX2 analytically ! ! A11 A(2,5,28) 112.2947 calculate D2E/DX2 analytically ! ! A12 A(6,5,28) 116.6446 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 110.2276 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 108.1704 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 112.8038 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 105.905 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 109.5219 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 109.9739 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.0046 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 109.6047 calculate D2E/DX2 analytically ! ! A21 A(7,10,13) 110.8343 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 106.3244 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 110.3366 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 109.6324 calculate D2E/DX2 analytically ! ! A25 A(10,13,14) 110.3718 calculate D2E/DX2 analytically ! ! A26 A(10,13,15) 109.7169 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 110.5039 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 106.3177 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 110.1754 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 109.6671 calculate D2E/DX2 analytically ! ! A31 A(3,16,13) 112.8811 calculate D2E/DX2 analytically ! ! A32 A(3,16,17) 108.5253 calculate D2E/DX2 analytically ! ! A33 A(3,16,18) 109.8778 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 109.7789 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 109.7307 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 105.7958 calculate D2E/DX2 analytically ! ! A37 A(2,19,20) 113.5895 calculate D2E/DX2 analytically ! ! A38 A(2,19,21) 112.8012 calculate D2E/DX2 analytically ! ! A39 A(2,19,22) 102.7693 calculate D2E/DX2 analytically ! ! A40 A(20,19,21) 106.5286 calculate D2E/DX2 analytically ! ! A41 A(20,19,22) 110.044 calculate D2E/DX2 analytically ! ! A42 A(21,19,22) 111.1719 calculate D2E/DX2 analytically ! ! A43 A(19,22,23) 108.5874 calculate D2E/DX2 analytically ! ! A44 A(19,22,24) 107.4897 calculate D2E/DX2 analytically ! ! A45 A(19,22,25) 117.2892 calculate D2E/DX2 analytically ! ! A46 A(23,22,24) 106.896 calculate D2E/DX2 analytically ! ! A47 A(23,22,25) 107.9758 calculate D2E/DX2 analytically ! ! A48 A(24,22,25) 108.1568 calculate D2E/DX2 analytically ! ! A49 A(22,25,26) 108.0714 calculate D2E/DX2 analytically ! ! A50 A(22,25,27) 108.167 calculate D2E/DX2 analytically ! ! A51 A(22,25,28) 117.1681 calculate D2E/DX2 analytically ! ! A52 A(26,25,27) 107.2205 calculate D2E/DX2 analytically ! ! A53 A(26,25,28) 107.1126 calculate D2E/DX2 analytically ! ! A54 A(27,25,28) 108.6964 calculate D2E/DX2 analytically ! ! A55 A(5,28,25) 100.8038 calculate D2E/DX2 analytically ! ! A56 A(5,28,29) 114.6875 calculate D2E/DX2 analytically ! ! A57 A(5,28,30) 112.9211 calculate D2E/DX2 analytically ! ! A58 A(25,28,29) 109.8453 calculate D2E/DX2 analytically ! ! A59 A(25,28,30) 111.3906 calculate D2E/DX2 analytically ! ! A60 A(29,28,30) 107.1574 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 35.0223 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,19) -171.7304 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,5) -145.6848 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,19) 7.5624 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,4) -0.5983 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,16) 178.1347 calculate D2E/DX2 analytically ! ! D7 D(7,1,3,4) -179.866 calculate D2E/DX2 analytically ! ! D8 D(7,1,3,16) -1.1331 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,8) -39.5896 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,9) 75.7715 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,10) -162.3582 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,8) 139.6856 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,9) -104.9533 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,10) 16.9169 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,6) -152.3907 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,28) 62.4522 calculate D2E/DX2 analytically ! ! D17 D(19,2,5,6) 50.9613 calculate D2E/DX2 analytically ! ! D18 D(19,2,5,28) -94.1958 calculate D2E/DX2 analytically ! ! D19 D(1,2,19,20) 134.7906 calculate D2E/DX2 analytically ! ! D20 D(1,2,19,21) 13.4368 calculate D2E/DX2 analytically ! ! D21 D(1,2,19,22) -106.3644 calculate D2E/DX2 analytically ! ! D22 D(5,2,19,20) -68.1162 calculate D2E/DX2 analytically ! ! D23 D(5,2,19,21) 170.5299 calculate D2E/DX2 analytically ! ! D24 D(5,2,19,22) 50.7287 calculate D2E/DX2 analytically ! ! D25 D(1,3,16,13) 14.876 calculate D2E/DX2 analytically ! ! D26 D(1,3,16,17) -107.047 calculate D2E/DX2 analytically ! ! D27 D(1,3,16,18) 137.712 calculate D2E/DX2 analytically ! ! D28 D(4,3,16,13) -166.3198 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 71.7572 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,18) -43.4838 calculate D2E/DX2 analytically ! ! D31 D(2,5,28,25) 52.4857 calculate D2E/DX2 analytically ! ! D32 D(2,5,28,29) -65.425 calculate D2E/DX2 analytically ! ! D33 D(2,5,28,30) 171.4214 calculate D2E/DX2 analytically ! ! D34 D(6,5,28,25) -94.5137 calculate D2E/DX2 analytically ! ! D35 D(6,5,28,29) 147.5756 calculate D2E/DX2 analytically ! ! D36 D(6,5,28,30) 24.4221 calculate D2E/DX2 analytically ! ! D37 D(1,7,10,11) -168.1749 calculate D2E/DX2 analytically ! ! D38 D(1,7,10,12) 75.2609 calculate D2E/DX2 analytically ! ! D39 D(1,7,10,13) -45.8807 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,11) 68.663 calculate D2E/DX2 analytically ! ! D41 D(8,7,10,12) -47.9012 calculate D2E/DX2 analytically ! ! D42 D(8,7,10,13) -169.0427 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,11) -47.3279 calculate D2E/DX2 analytically ! ! D44 D(9,7,10,12) -163.8921 calculate D2E/DX2 analytically ! ! D45 D(9,7,10,13) 74.9663 calculate D2E/DX2 analytically ! ! D46 D(7,10,13,14) -177.9783 calculate D2E/DX2 analytically ! ! D47 D(7,10,13,15) -61.1411 calculate D2E/DX2 analytically ! ! D48 D(7,10,13,16) 59.9043 calculate D2E/DX2 analytically ! ! D49 D(11,10,13,14) -55.8777 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,15) 60.9595 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,16) -177.9951 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,14) 60.8965 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,15) 177.7337 calculate D2E/DX2 analytically ! ! D54 D(12,10,13,16) -61.2208 calculate D2E/DX2 analytically ! ! D55 D(10,13,16,3) -43.5533 calculate D2E/DX2 analytically ! ! D56 D(10,13,16,17) 77.6612 calculate D2E/DX2 analytically ! ! D57 D(10,13,16,18) -166.4711 calculate D2E/DX2 analytically ! ! D58 D(14,13,16,3) -165.786 calculate D2E/DX2 analytically ! ! D59 D(14,13,16,17) -44.5715 calculate D2E/DX2 analytically ! ! D60 D(14,13,16,18) 71.2961 calculate D2E/DX2 analytically ! ! D61 D(15,13,16,3) 77.5218 calculate D2E/DX2 analytically ! ! D62 D(15,13,16,17) -161.2637 calculate D2E/DX2 analytically ! ! D63 D(15,13,16,18) -45.3961 calculate D2E/DX2 analytically ! ! D64 D(2,19,22,23) 131.0202 calculate D2E/DX2 analytically ! ! D65 D(2,19,22,24) -113.6734 calculate D2E/DX2 analytically ! ! D66 D(2,19,22,25) 8.3455 calculate D2E/DX2 analytically ! ! D67 D(20,19,22,23) -107.6831 calculate D2E/DX2 analytically ! ! D68 D(20,19,22,24) 7.6232 calculate D2E/DX2 analytically ! ! D69 D(20,19,22,25) 129.6422 calculate D2E/DX2 analytically ! ! D70 D(21,19,22,23) 10.096 calculate D2E/DX2 analytically ! ! D71 D(21,19,22,24) 125.4024 calculate D2E/DX2 analytically ! ! D72 D(21,19,22,25) -112.5787 calculate D2E/DX2 analytically ! ! D73 D(19,22,25,26) 80.5909 calculate D2E/DX2 analytically ! ! D74 D(19,22,25,27) -163.6351 calculate D2E/DX2 analytically ! ! D75 D(19,22,25,28) -40.4312 calculate D2E/DX2 analytically ! ! D76 D(23,22,25,26) -42.397 calculate D2E/DX2 analytically ! ! D77 D(23,22,25,27) 73.377 calculate D2E/DX2 analytically ! ! D78 D(23,22,25,28) -163.419 calculate D2E/DX2 analytically ! ! D79 D(24,22,25,26) -157.7355 calculate D2E/DX2 analytically ! ! D80 D(24,22,25,27) -41.9615 calculate D2E/DX2 analytically ! ! D81 D(24,22,25,28) 81.2425 calculate D2E/DX2 analytically ! ! D82 D(22,25,28,5) 10.2168 calculate D2E/DX2 analytically ! ! D83 D(22,25,28,29) 131.6111 calculate D2E/DX2 analytically ! ! D84 D(22,25,28,30) -109.8211 calculate D2E/DX2 analytically ! ! D85 D(26,25,28,5) -111.3057 calculate D2E/DX2 analytically ! ! D86 D(26,25,28,29) 10.0885 calculate D2E/DX2 analytically ! ! D87 D(26,25,28,30) 128.6563 calculate D2E/DX2 analytically ! ! D88 D(27,25,28,5) 133.1498 calculate D2E/DX2 analytically ! ! D89 D(27,25,28,29) -105.4559 calculate D2E/DX2 analytically ! ! D90 D(27,25,28,30) 13.1119 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513803 0.099528 0.399186 2 6 0 0.878076 0.140376 0.838405 3 6 0 -1.290877 -0.947416 0.746555 4 1 0 -0.894501 -1.769373 1.342248 5 6 0 1.690042 -0.963165 0.965525 6 1 0 2.513363 -0.984057 1.671614 7 6 0 -1.043320 1.248111 -0.421826 8 1 0 -0.645180 2.209974 -0.037612 9 1 0 -0.648773 1.146326 -1.454524 10 6 0 -2.577359 1.302284 -0.449478 11 1 0 -2.916503 2.016117 -1.221599 12 1 0 -2.952995 1.688503 0.517961 13 6 0 -3.167620 -0.088455 -0.713260 14 1 0 -4.269644 -0.034506 -0.767556 15 1 0 -2.825459 -0.458569 -1.698672 16 6 0 -2.738832 -1.072308 0.385882 17 1 0 -3.346474 -0.902353 1.300622 18 1 0 -2.959320 -2.110387 0.065731 19 6 0 1.760248 1.342073 0.654159 20 1 0 2.348269 1.599527 1.550888 21 1 0 1.195789 2.248314 0.378302 22 6 0 2.722382 0.892747 -0.512786 23 1 0 2.748331 1.690417 -1.273780 24 1 0 3.741163 0.816760 -0.092438 25 6 0 2.392190 -0.452930 -1.235663 26 1 0 1.594250 -0.258199 -1.974662 27 1 0 3.286122 -0.769936 -1.796670 28 6 0 1.906629 -1.657357 -0.332977 29 1 0 1.001259 -2.110944 -0.769346 30 1 0 2.669730 -2.447946 -0.274217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460107 0.000000 3 C 1.349296 2.428186 0.000000 4 H 2.127696 2.653871 1.089760 0.000000 5 C 2.511372 1.375955 2.988992 2.733451 0.000000 6 H 3.457885 2.152383 3.915267 3.512655 1.084830 7 C 1.507876 2.550886 2.499347 3.498474 3.779650 8 H 2.159175 2.714949 3.316769 4.219168 4.065508 9 H 2.133130 2.932700 3.104964 4.047668 3.971983 10 C 2.534781 3.866356 2.854239 3.934129 5.034402 11 H 3.474655 4.707532 3.911371 4.999174 5.905920 12 H 2.913521 4.144453 3.124574 4.107768 5.365580 13 C 2.883681 4.339089 2.528051 3.495379 5.213475 14 H 3.935174 5.395250 3.463956 4.341961 6.275654 15 H 3.171156 4.528981 2.927977 3.833275 5.267097 16 C 2.514782 3.841537 1.497417 2.191368 4.467978 17 H 3.136937 4.375814 2.129437 2.601082 5.048017 18 H 3.312924 4.515370 2.144697 2.451380 4.872608 19 C 2.603889 1.502081 3.815712 4.147560 2.327230 20 H 3.430433 2.190483 4.514116 4.680659 2.709853 21 H 2.745983 2.180834 4.065932 4.630369 3.301926 22 C 3.454531 2.406916 4.591120 4.859000 2.587574 23 H 3.996406 3.218976 5.230212 5.664272 3.629870 24 H 4.342909 3.085649 5.397930 5.498709 2.914536 25 C 3.379754 2.635586 4.211732 4.379610 2.366132 26 H 3.194841 2.930037 4.025419 4.413549 3.025037 27 H 4.474056 3.683880 5.239123 5.322527 3.196017 28 C 3.079156 2.379476 3.448688 3.265771 1.488261 29 H 2.923536 2.769202 2.984232 2.858218 2.191254 30 H 4.132551 3.338767 4.356601 3.972048 2.168253 6 7 8 9 10 6 H 0.000000 7 C 4.692021 0.000000 8 H 4.806213 1.109647 0.000000 9 H 4.930555 1.110176 1.771722 0.000000 10 C 5.970079 1.535245 2.174133 2.180340 0.000000 11 H 6.845084 2.176761 2.568719 2.439957 1.104874 12 H 6.193106 2.173477 2.430351 3.081248 1.107341 13 C 6.226018 2.526657 3.478791 2.901508 1.533670 14 H 7.270515 3.489098 4.325188 3.870013 2.179910 15 H 6.335455 2.778329 3.825423 2.715374 2.173163 16 C 5.407999 2.985214 3.916134 3.560587 2.522417 17 H 5.872137 3.591078 4.332948 4.366406 2.918015 18 H 5.813582 3.897214 4.902188 4.272702 3.472414 19 C 2.648259 3.004424 2.649129 3.207529 4.475984 20 H 2.591667 3.939285 3.443357 4.268506 5.324624 21 H 3.722483 2.579577 1.887755 2.824187 3.977039 22 C 2.887506 3.783526 3.647101 3.509396 5.315918 23 H 3.985394 3.911275 3.648831 3.445144 5.403064 24 H 2.803982 4.815167 4.602614 4.608192 6.347199 25 C 2.957877 3.919005 4.213313 3.442816 5.328723 26 H 3.829748 3.411311 3.854749 2.697107 4.707825 27 H 3.559775 4.970591 5.237297 4.390049 6.363131 28 C 2.199965 4.141478 4.642760 3.955830 5.373937 29 H 3.084577 3.947698 4.681509 3.715088 4.955699 30 H 2.440016 5.241122 5.721960 5.032334 6.451890 11 12 13 14 15 11 H 0.000000 12 H 1.770517 0.000000 13 C 2.179609 2.172452 0.000000 14 H 2.498440 2.520888 1.104679 0.000000 15 H 2.521896 3.088631 1.106840 1.769881 0.000000 16 C 3.486249 2.772253 1.536210 2.179642 2.174752 17 H 3.881229 2.734944 2.179481 2.425440 3.076388 18 H 4.322857 3.825718 2.176792 2.592412 2.420649 19 C 5.083779 4.727920 5.310380 6.346325 5.459563 20 H 5.964734 5.401690 6.196828 7.200140 6.446925 21 H 4.418659 4.188711 5.068663 6.032845 5.273658 22 C 5.793220 5.822849 5.974536 7.057842 5.831888 23 H 5.674430 5.976241 6.202987 7.244557 5.988807 24 H 6.858424 6.778221 6.995436 8.084149 6.879460 25 C 5.854795 6.019297 5.596181 6.691356 5.238155 26 H 5.107496 5.538975 4.929032 5.991026 4.432848 27 H 6.823882 7.094224 6.579437 7.660910 6.120292 28 C 6.127534 5.961109 5.324855 6.400692 5.069011 29 H 5.708417 5.632857 4.633914 5.665158 4.270569 30 H 7.213279 7.025154 6.311467 7.363626 6.015297 16 17 18 19 20 16 C 0.000000 17 H 1.111243 0.000000 18 H 1.108476 1.770365 0.000000 19 C 5.113016 5.615511 5.877078 0.000000 20 H 5.862980 6.225120 6.643767 1.102802 0.000000 21 H 5.148576 5.604420 6.030000 1.102716 1.767510 22 C 5.873151 6.583452 6.452537 1.577770 2.213198 23 H 6.363654 7.106099 6.986965 2.194220 2.854305 24 H 6.766662 7.424996 7.313664 2.181143 2.292029 25 C 5.416681 6.290229 5.751473 2.681943 3.461123 26 H 5.001054 5.962647 5.322480 3.082066 4.055760 27 H 6.415219 7.321344 6.653637 3.577071 4.207144 28 C 4.737019 5.552816 4.903230 3.161083 3.788309 29 H 4.049889 4.964700 4.047659 3.811267 4.578811 30 H 5.619667 6.408095 5.649399 4.006655 4.451559 21 22 23 24 25 21 H 0.000000 22 C 2.227573 0.000000 23 H 2.334740 1.102752 0.000000 24 H 2.958018 1.104709 1.773290 0.000000 25 C 3.366449 1.562826 2.173069 2.176880 0.000000 26 H 3.460898 2.175877 2.370706 3.050827 1.104875 27 H 4.267297 2.175012 2.572153 2.372567 1.101969 28 C 4.033048 2.683434 3.577872 3.089439 1.581536 29 H 4.511991 3.471346 4.213912 4.066538 2.213853 30 H 4.965193 3.349615 4.258093 3.440832 2.231926 26 27 28 29 30 26 H 0.000000 27 H 1.776510 0.000000 28 C 2.179531 2.198389 0.000000 29 H 2.288467 2.841530 1.102657 0.000000 30 H 2.973746 2.348089 1.100366 1.772715 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512629 0.002268 -0.435928 2 6 0 0.878315 0.008501 -0.879939 3 6 0 -1.261865 1.115301 -0.578766 4 1 0 -0.843539 2.023663 -1.011730 5 6 0 1.718753 1.095125 -0.801424 6 1 0 2.543288 1.226480 -1.494060 7 6 0 -1.072812 -1.265552 0.157805 8 1 0 -0.699195 -2.148545 -0.400810 9 1 0 -0.677151 -1.368771 1.189934 10 6 0 -2.607776 -1.284514 0.180244 11 1 0 -2.966327 -2.121144 0.806533 12 1 0 -2.991985 -1.473305 -0.841003 13 6 0 -3.162182 0.047099 0.701383 14 1 0 -4.265305 0.012278 0.748517 15 1 0 -2.811877 0.217573 1.737394 16 6 0 -2.706585 1.207725 -0.196012 17 1 0 -3.317193 1.227422 -1.124253 18 1 0 -2.900550 2.172976 0.313289 19 6 0 1.728827 -1.228712 -0.926643 20 1 0 2.311189 -1.329024 -1.857752 21 1 0 1.140721 -2.155741 -0.823037 22 6 0 2.700703 -1.030308 0.300325 23 1 0 2.704966 -1.956567 0.898729 24 1 0 3.721674 -0.903282 -0.101998 25 6 0 2.404494 0.164554 1.263128 26 1 0 1.600786 -0.144321 1.955514 27 1 0 3.305580 0.348034 1.870348 28 6 0 1.951497 1.528557 0.603170 29 1 0 1.057589 1.915684 1.119809 30 1 0 2.734891 2.296327 0.690521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7979897 0.6152040 0.5483711 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.968728745075 0.004285996945 -0.823784960987 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.659775321137 0.016064194173 -1.662844536111 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.384579952203 2.107613143461 -1.093709068201 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 -1.594057678745 3.824169795754 -1.911892954762 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 14 - 17 3.247973161934 2.069485600901 -1.514472435252 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 18 - 18 4.806117884291 2.317710458395 -2.823364677552 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -2.027320819931 -2.391546460898 0.298208557040 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -1.321287244426 -4.060161403548 -0.757420799187 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 -1.279629941605 -2.586601911252 2.248648884566 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -4.927982055125 -2.427379388067 0.340612131511 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -5.605546374203 -4.008381784861 1.524126642105 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -5.654031977511 -2.784142397450 -1.589265490593 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -5.975658673605 0.089004151902 1.325421684587 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 -8.060259259919 0.023202019827 1.414492588144 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 -5.313678009030 0.411154236560 3.283198876531 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -5.114704609050 2.282270090044 -0.370408776806 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -6.268586583299 2.319492002775 -2.124530471108 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -5.481244645431 4.106330301038 0.592030004839 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 43 - 46 3.267009436680 -2.321930087969 -1.751101567655 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 47 - 47 4.367514543957 -2.511490508880 -3.510642676984 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 2.155650934366 -4.073759530104 -1.555315107504 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 49 - 52 5.103588841233 -1.947000490594 0.567531551934 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 53 - 53 5.111644749245 -3.697376717519 1.698350902277 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 54 - 54 7.032945279709 -1.706955708589 -0.192747405173 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C25 Shell 25 SP 6 bf 55 - 58 4.543835726099 0.310962339731 2.386966170430 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H26 Shell 26 S 6 bf 59 - 59 3.025047012621 -0.272727208714 3.695385847150 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 60 - 60 6.246640373495 0.657689261523 3.534444620739 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C28 Shell 28 SP 6 bf 61 - 64 3.687794367363 2.888554822543 1.139826765698 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H29 Shell 29 S 6 bf 65 - 65 1.998554301576 3.620117324465 2.116133259276 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 5.168194638171 4.339428297561 1.304894860116 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6322471913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Extension\IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669705883710E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 93 RMS=1.94D-01 Max=4.18D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=3.03D-02 Max=3.56D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=8.35D-03 Max=1.43D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=1.49D-03 Max=1.93D-02 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=2.77D-04 Max=2.89D-03 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=5.19D-05 Max=4.59D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 93 RMS=9.56D-06 Max=7.11D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 58 RMS=1.30D-06 Max=9.89D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 4 RMS=2.00D-07 Max=1.17D-06 NDo= 93 LinEq1: Iter= 9 NonCon= 3 RMS=2.85D-08 Max=1.84D-07 NDo= 93 LinEq1: Iter= 10 NonCon= 0 RMS=4.49D-09 Max=2.52D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09616 -1.06639 -0.96723 -0.95829 -0.93448 Alpha occ. eigenvalues -- -0.90120 -0.80424 -0.78162 -0.75736 -0.73318 Alpha occ. eigenvalues -- -0.66642 -0.63148 -0.59457 -0.57734 -0.55348 Alpha occ. eigenvalues -- -0.54798 -0.53766 -0.52750 -0.50792 -0.49699 Alpha occ. eigenvalues -- -0.47833 -0.47704 -0.46846 -0.46280 -0.44493 Alpha occ. eigenvalues -- -0.43571 -0.42642 -0.41588 -0.40973 -0.40589 Alpha occ. eigenvalues -- -0.39602 -0.35393 -0.28276 Alpha virt. eigenvalues -- 0.00779 0.07587 0.14205 0.14539 0.14955 Alpha virt. eigenvalues -- 0.15424 0.15581 0.16830 0.17242 0.17833 Alpha virt. eigenvalues -- 0.18252 0.18867 0.19758 0.20397 0.20679 Alpha virt. eigenvalues -- 0.21190 0.21422 0.21840 0.22376 0.22563 Alpha virt. eigenvalues -- 0.22757 0.23053 0.23202 0.23451 0.23703 Alpha virt. eigenvalues -- 0.23982 0.24053 0.24104 0.24167 0.24450 Alpha virt. eigenvalues -- 0.24584 0.25044 0.25265 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09616 -1.06639 -0.96723 -0.95829 -0.93448 1 1 C 1S 0.28300 0.22975 -0.31216 0.28705 -0.07571 2 1PX 0.04409 -0.13585 -0.06733 0.01177 0.00645 3 1PY 0.00482 0.00094 0.07805 0.19138 0.09932 4 1PZ -0.00003 0.02972 0.01194 -0.05563 -0.04718 5 2 C 1S 0.38760 -0.10013 -0.26296 0.16595 0.07038 6 1PX 0.05849 -0.12110 0.09008 -0.10387 0.06998 7 1PY 0.01204 -0.01121 0.09580 0.15390 -0.09569 8 1PZ 0.06186 -0.00621 0.00031 0.02668 -0.04306 9 3 C 1S 0.17577 0.27525 -0.00117 0.38617 0.17688 10 1PX 0.03246 -0.06324 -0.13999 0.06960 -0.10808 11 1PY -0.06089 -0.07620 0.08817 -0.03660 0.05912 12 1PZ 0.01566 0.04011 0.02056 -0.00562 0.00691 13 4 H 1S 0.06684 0.07882 0.00636 0.17994 0.08186 14 5 C 1S 0.32770 -0.16851 0.07635 0.19702 -0.11016 15 1PX -0.03414 -0.01394 0.07859 -0.06919 -0.01926 16 1PY -0.10180 0.04141 0.08576 0.00415 -0.07947 17 1PZ 0.07425 -0.04044 0.10014 0.03509 -0.10341 18 6 H 1S 0.11704 -0.06941 0.03735 0.05359 -0.02877 19 7 C 1S 0.19638 0.29375 -0.26740 -0.17559 -0.31269 20 1PX 0.01160 -0.07965 -0.08207 0.08676 0.04554 21 1PY 0.04464 0.05799 -0.02590 0.08510 0.01942 22 1PZ -0.01990 -0.00983 0.04241 -0.03307 -0.00937 23 8 H 1S 0.08876 0.09980 -0.14444 -0.09726 -0.12996 24 9 H 1S 0.08568 0.11256 -0.11165 -0.08460 -0.13757 25 10 C 1S 0.13646 0.35494 0.03100 -0.31274 -0.23905 26 1PX 0.03253 0.03667 -0.10094 -0.00610 -0.08688 27 1PY 0.02860 0.08110 0.06572 0.00968 0.06205 28 1PZ 0.00056 0.01092 0.02419 -0.02456 0.00034 29 11 H 1S 0.04920 0.13245 0.01216 -0.15267 -0.11866 30 12 H 1S 0.05644 0.14695 0.01529 -0.12833 -0.09603 31 13 C 1S 0.11883 0.36329 0.27018 -0.16759 0.10843 32 1PX 0.03020 0.06501 -0.01062 0.00492 -0.01691 33 1PY -0.00731 -0.01254 0.05489 0.10294 0.14091 34 1PZ -0.02265 -0.06221 -0.02989 -0.01008 -0.03051 35 14 H 1S 0.04114 0.13644 0.12745 -0.08082 0.05542 36 15 H 1S 0.05037 0.14941 0.10961 -0.07194 0.04139 37 16 C 1S 0.11400 0.33412 0.28731 0.13421 0.34905 38 1PX 0.02705 0.03571 -0.03871 0.10107 0.00934 39 1PY -0.03102 -0.07993 -0.02028 0.04786 0.02439 40 1PZ 0.00587 0.02520 0.03268 -0.04957 -0.00208 41 17 H 1S 0.04386 0.13306 0.12595 0.05335 0.15491 42 18 H 1S 0.03999 0.12286 0.13208 0.06224 0.16772 43 19 C 1S 0.31052 -0.14311 -0.23314 -0.23311 0.32963 44 1PX -0.01275 -0.02633 0.07795 -0.06220 0.04599 45 1PY 0.08738 -0.04374 -0.01315 0.04823 -0.00400 46 1PZ 0.05321 -0.02622 0.02024 -0.04628 0.01787 47 20 H 1S 0.11662 -0.06015 -0.09276 -0.10445 0.15549 48 21 H 1S 0.12144 -0.03547 -0.13206 -0.11771 0.13025 49 22 C 1S 0.28292 -0.17246 0.06099 -0.30552 0.23980 50 1PX -0.05882 0.02287 0.04016 0.00996 -0.02374 51 1PY 0.05422 -0.03425 0.07174 0.02739 -0.06625 52 1PZ -0.02567 0.00910 0.09207 0.01639 -0.08526 53 23 H 1S 0.10487 -0.06372 0.02269 -0.14850 0.11450 54 24 H 1S 0.11452 -0.07393 0.03501 -0.13637 0.10999 55 25 C 1S 0.27571 -0.17296 0.30646 -0.10635 -0.12745 56 1PX -0.02566 0.00616 0.00245 -0.03737 0.03363 57 1PY 0.00233 -0.00223 0.06367 0.10056 -0.12955 58 1PZ -0.07780 0.04407 -0.00748 0.00940 -0.02168 59 26 H 1S 0.11671 -0.06664 0.12440 -0.04658 -0.06116 60 27 H 1S 0.09942 -0.06694 0.14599 -0.05398 -0.06151 61 28 C 1S 0.27775 -0.16348 0.32626 0.15007 -0.32382 62 1PX -0.00967 -0.00843 0.03606 -0.04184 -0.00254 63 1PY -0.08822 0.04862 -0.03603 0.01734 0.00219 64 1PZ -0.04792 0.02263 0.02438 -0.05326 -0.00468 65 29 H 1S 0.10976 -0.05567 0.13129 0.08064 -0.14573 66 30 H 1S 0.09551 -0.06151 0.15067 0.05734 -0.14839 6 7 8 9 10 O O O O O Eigenvalues -- -0.90120 -0.80424 -0.78162 -0.75736 -0.73318 1 1 C 1S -0.21117 -0.15727 0.16130 0.09055 -0.13471 2 1PX 0.12641 -0.07491 0.17838 -0.06166 0.08228 3 1PY -0.02727 -0.19695 -0.16359 0.14825 0.04230 4 1PZ -0.02622 0.08446 0.01301 -0.05029 -0.08111 5 2 C 1S 0.25566 -0.15896 0.17276 -0.13824 0.17957 6 1PX 0.17587 0.08885 -0.15549 -0.10316 0.06011 7 1PY 0.07171 -0.14272 -0.13415 -0.17339 -0.09030 8 1PZ -0.03974 -0.01669 0.05071 -0.00546 -0.05548 9 3 C 1S -0.24471 -0.06187 -0.27385 0.16588 0.06770 10 1PX -0.02899 -0.21667 0.03222 0.13038 -0.07678 11 1PY 0.05727 0.09036 -0.07909 -0.05804 0.12145 12 1PZ -0.00502 0.03158 0.03404 -0.02185 -0.05106 13 4 H 1S -0.08790 -0.03725 -0.16641 0.08009 0.08241 14 5 C 1S 0.35934 -0.02520 -0.21310 -0.26801 -0.12896 15 1PX -0.02518 0.10663 -0.07561 0.02565 -0.08509 16 1PY -0.07546 0.09373 -0.04769 0.12400 -0.14076 17 1PZ -0.03000 0.07498 0.03293 0.12247 -0.06320 18 6 H 1S 0.16117 0.01387 -0.14936 -0.14833 -0.08948 19 7 C 1S -0.13623 0.28916 0.02136 -0.22745 -0.11646 20 1PX -0.06211 0.08258 0.20578 -0.04888 -0.11665 21 1PY -0.05299 -0.08184 0.07512 0.06460 -0.09691 22 1PZ 0.02497 0.00708 -0.02002 -0.03650 -0.02151 23 8 H 1S -0.05391 0.19037 0.02493 -0.11676 -0.01695 24 9 H 1S -0.05906 0.15158 0.03900 -0.13596 -0.08134 25 10 C 1S 0.14927 -0.16876 -0.28942 0.09302 0.23252 26 1PX -0.09615 0.16931 -0.03025 -0.12709 -0.05796 27 1PY 0.03173 -0.05051 0.13464 0.03527 -0.13332 28 1PZ 0.03457 -0.04468 0.05636 0.01854 -0.06672 29 11 H 1S 0.08249 -0.10078 -0.16620 0.05690 0.15600 30 12 H 1S 0.06509 -0.07932 -0.16700 0.05283 0.16875 31 13 C 1S 0.25009 -0.20603 0.29219 0.09493 -0.19436 32 1PX -0.03787 0.04572 -0.08375 -0.01998 0.02361 33 1PY -0.03836 0.15562 0.13265 -0.11882 -0.07804 34 1PZ 0.01068 -0.05944 0.07570 0.03820 -0.09955 35 14 H 1S 0.13492 -0.12381 0.18072 0.05810 -0.10398 36 15 H 1S 0.10772 -0.10079 0.16953 0.04776 -0.14695 37 16 C 1S -0.00210 0.29487 0.02466 -0.20252 0.09549 38 1PX -0.10773 -0.00392 -0.17380 0.07463 0.04227 39 1PY -0.04216 0.10784 -0.06440 -0.07647 0.09080 40 1PZ 0.06026 -0.05102 0.13497 0.00990 -0.11643 41 17 H 1S 0.00468 0.15657 0.00040 -0.11996 0.08959 42 18 H 1S 0.00484 0.17212 0.03244 -0.13510 0.05491 43 19 C 1S 0.11718 0.21096 0.01329 0.31615 0.12523 44 1PX -0.05695 -0.02519 -0.16345 0.00997 -0.15428 45 1PY 0.09222 -0.08753 0.01988 -0.16314 0.06933 46 1PZ -0.08191 -0.05523 -0.01978 -0.06538 -0.11069 47 20 H 1S 0.06871 0.11806 -0.03737 0.18814 0.05807 48 21 H 1S 0.01751 0.15745 0.04924 0.20699 0.06009 49 22 C 1S -0.28934 -0.14961 -0.18522 -0.08004 -0.28954 50 1PX -0.04683 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0.23202 0.23451 0.23703 0.23982 0.24053 1 1 C 1S -0.00297 -0.22748 0.04491 -0.00030 0.06071 2 1PX -0.03731 0.19655 -0.03595 -0.01487 -0.00685 3 1PY 0.06205 -0.11519 0.02886 0.01757 -0.01585 4 1PZ -0.03770 0.01897 -0.01535 -0.02340 -0.00682 5 2 C 1S -0.06748 -0.26796 0.08159 0.08875 -0.00123 6 1PX -0.11227 -0.25687 0.07198 0.05243 0.04818 7 1PY 0.02294 -0.17445 0.05291 0.11252 0.02064 8 1PZ 0.04719 -0.04412 -0.00558 0.01016 -0.00100 9 3 C 1S -0.00595 0.26908 -0.06217 -0.10047 0.08182 10 1PX -0.01859 0.05205 -0.01962 -0.07437 0.02405 11 1PY 0.06898 -0.15323 0.01962 -0.09701 0.14264 12 1PZ -0.00448 0.00741 0.00672 0.05256 -0.03942 13 4 H 1S -0.04788 -0.11099 0.03983 0.18434 -0.18439 14 5 C 1S 0.07672 0.28750 -0.10023 -0.01314 -0.13283 15 1PX -0.00914 -0.17067 0.02712 0.15073 -0.09846 16 1PY -0.07490 -0.20526 0.08263 0.13614 -0.01733 17 1PZ -0.03449 0.08181 0.02653 0.00672 -0.00284 18 6 H 1S -0.04974 -0.03361 0.05276 -0.10606 0.17188 19 7 C 1S 0.24324 0.05812 0.05466 0.01823 0.05196 20 1PX 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0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PX 1.12358 57 1PY 0.00000 0.98063 58 1PZ 0.00000 0.00000 1.04523 59 26 H 1S 0.00000 0.00000 0.00000 0.86957 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.87729 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 28 C 1S 1.08783 62 1PX 0.00000 1.12223 63 1PY 0.00000 0.00000 1.01914 64 1PZ 0.00000 0.00000 0.00000 0.99747 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.85721 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.87180 Gross orbital populations: 1 1 1 C 1S 1.09153 2 1PX 0.95176 3 1PY 0.96107 4 1PZ 0.98250 5 2 C 1S 1.10250 6 1PX 0.95193 7 1PY 0.95323 8 1PZ 1.00513 9 3 C 1S 1.11410 10 1PX 0.98703 11 1PY 1.04004 12 1PZ 1.04470 13 4 H 1S 0.85454 14 5 C 1S 1.12144 15 1PX 1.05358 16 1PY 1.05368 17 1PZ 0.98548 18 6 H 1S 0.86143 19 7 C 1S 1.08478 20 1PX 1.00685 21 1PY 1.05148 22 1PZ 1.12658 23 8 H 1S 0.86361 24 9 H 1S 0.85784 25 10 C 1S 1.08521 26 1PX 0.99539 27 1PY 1.03401 28 1PZ 1.13083 29 11 H 1S 0.87819 30 12 H 1S 0.86635 31 13 C 1S 1.08553 32 1PX 1.09684 33 1PY 0.98680 34 1PZ 1.07933 35 14 H 1S 0.87768 36 15 H 1S 0.86809 37 16 C 1S 1.08082 38 1PX 1.01836 39 1PY 1.05955 40 1PZ 1.09317 41 17 H 1S 0.86070 42 18 H 1S 0.86750 43 19 C 1S 1.09281 44 1PX 1.06039 45 1PY 1.04873 46 1PZ 1.05850 47 20 H 1S 0.85699 48 21 H 1S 0.86265 49 22 C 1S 1.09982 50 1PX 1.07360 51 1PY 1.05177 52 1PZ 1.02038 53 23 H 1S 0.87747 54 24 H 1S 0.87279 55 25 C 1S 1.10094 56 1PX 1.12358 57 1PY 0.98063 58 1PZ 1.04523 59 26 H 1S 0.86957 60 27 H 1S 0.87729 61 28 C 1S 1.08783 62 1PX 1.12223 63 1PY 1.01914 64 1PZ 0.99747 65 29 H 1S 0.85721 66 30 H 1S 0.87180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.986862 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.012789 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.185869 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854537 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.214183 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861432 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.269698 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863615 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857836 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.245440 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878186 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866355 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.248512 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.877682 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.868089 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.251911 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.860701 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867504 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.260436 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.856992 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862648 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.245556 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.877468 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872792 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.250378 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.869566 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.877291 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.226660 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.857213 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871800 Mulliken charges: 1 1 C 0.013138 2 C -0.012789 3 C -0.185869 4 H 0.145463 5 C -0.214183 6 H 0.138568 7 C -0.269698 8 H 0.136385 9 H 0.142164 10 C -0.245440 11 H 0.121814 12 H 0.133645 13 C -0.248512 14 H 0.122318 15 H 0.131911 16 C -0.251911 17 H 0.139299 18 H 0.132496 19 C -0.260436 20 H 0.143008 21 H 0.137352 22 C -0.245556 23 H 0.122532 24 H 0.127208 25 C -0.250378 26 H 0.130434 27 H 0.122709 28 C -0.226660 29 H 0.142787 30 H 0.128200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013138 2 C -0.012789 3 C -0.040406 5 C -0.075615 7 C 0.008851 10 C 0.010019 13 C 0.005717 16 C 0.019885 19 C 0.019924 22 C 0.004185 25 C 0.002765 28 C 0.044327 APT charges: 1 1 C 0.091058 2 C -0.124946 3 C -0.134625 4 H 0.113603 5 C -0.230220 6 H 0.164708 7 C -0.301531 8 H 0.135995 9 H 0.126146 10 C -0.218149 11 H 0.112996 12 H 0.121692 13 C -0.228998 14 H 0.118592 15 H 0.115812 16 C -0.294395 17 H 0.132274 18 H 0.132790 19 C -0.198034 20 H 0.141390 21 H 0.124210 22 C -0.206509 23 H 0.117894 24 H 0.112880 25 C -0.239633 26 H 0.100403 27 H 0.119522 28 C -0.144865 29 H 0.117502 30 H 0.122282 Sum of APT charges = -0.00016 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.091058 2 C -0.124946 3 C -0.021022 5 C -0.065512 7 C -0.039391 10 C 0.016539 13 C 0.005407 16 C -0.029331 19 C 0.067566 22 C 0.024266 25 C -0.019708 28 C 0.094919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2687 Y= -0.8825 Z= 1.0070 Tot= 1.3657 N-N= 4.126322471913D+02 E-N=-7.414514704926D+02 KE=-4.348031357030D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096158 -1.161053 2 O -1.066394 -1.131189 3 O -0.967233 -1.029297 4 O -0.958292 -1.017482 5 O -0.934482 -0.999434 6 O -0.901203 -0.959047 7 O -0.804243 -0.855991 8 O -0.781623 -0.832248 9 O -0.757360 -0.813078 10 O -0.733182 -0.789824 11 O -0.666415 -0.721145 12 O -0.631477 -0.680322 13 O -0.594567 -0.633737 14 O -0.577342 -0.625385 15 O -0.553476 -0.581476 16 O -0.547978 -0.594892 17 O -0.537662 -0.578964 18 O -0.527496 -0.573779 19 O -0.507918 -0.545688 20 O -0.496990 -0.516914 21 O -0.478329 -0.519548 22 O -0.477039 -0.523059 23 O -0.468461 -0.483561 24 O -0.462800 -0.501557 25 O -0.444927 -0.508192 26 O -0.435713 -0.472537 27 O -0.426418 -0.455466 28 O -0.415883 -0.483202 29 O -0.409725 -0.470501 30 O -0.405891 -0.444986 31 O -0.396017 -0.448703 32 O -0.353934 -0.425291 33 O -0.282758 -0.362607 34 V 0.007787 -0.330583 35 V 0.075873 -0.290178 36 V 0.142052 -0.228869 37 V 0.145394 -0.234375 38 V 0.149550 -0.223008 39 V 0.154241 -0.214513 40 V 0.155807 -0.213734 41 V 0.168296 -0.224357 42 V 0.172422 -0.228186 43 V 0.178335 -0.231463 44 V 0.182522 -0.236993 45 V 0.188670 -0.217074 46 V 0.197582 -0.234364 47 V 0.203973 -0.261543 48 V 0.206792 -0.270218 49 V 0.211898 -0.254231 50 V 0.214224 -0.263619 51 V 0.218398 -0.254328 52 V 0.223756 -0.251246 53 V 0.225627 -0.249322 54 V 0.227568 -0.250530 55 V 0.230531 -0.236106 56 V 0.232024 -0.269859 57 V 0.234507 -0.235737 58 V 0.237029 -0.266584 59 V 0.239823 -0.259683 60 V 0.240528 -0.275977 61 V 0.241035 -0.271930 62 V 0.241668 -0.261773 63 V 0.244502 -0.253483 64 V 0.245840 -0.259985 65 V 0.250439 -0.250493 66 V 0.252647 -0.245905 Total kinetic energy from orbitals=-4.348031357030D+01 Exact polarizability: 133.521 2.099 95.200 3.557 -0.312 64.419 Approx polarizability: 75.996 -0.133 72.971 -0.402 -0.981 46.205 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.7856 -1.7884 -1.2386 0.0971 0.2241 0.4634 Low frequencies --- 37.8079 58.1940 93.1016 Diagonal vibrational polarizability: 10.9668908 10.2915696 10.0408301 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 37.8078 58.1940 93.1016 Red. masses -- 3.0001 2.8475 2.5488 Frc consts -- 0.0025 0.0057 0.0130 IR Inten -- 0.1270 0.2032 0.2233 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 -0.02 0.02 0.10 0.04 0.05 0.03 2 6 0.01 0.06 -0.02 -0.03 0.01 0.08 0.01 0.04 -0.05 3 6 -0.05 -0.02 -0.14 -0.03 0.01 0.04 0.00 0.03 0.04 4 1 -0.09 -0.04 -0.23 -0.03 0.00 0.03 -0.04 0.03 0.00 5 6 0.00 0.05 0.08 -0.01 0.00 0.03 0.05 0.01 -0.07 6 1 0.02 0.11 0.10 -0.04 -0.03 -0.02 0.05 -0.01 -0.08 7 6 0.07 0.07 0.12 -0.03 0.05 0.15 0.10 0.07 0.12 8 1 0.09 0.03 0.19 0.10 0.01 0.29 0.23 0.03 0.27 9 1 0.11 0.19 0.12 -0.17 0.17 0.21 0.00 0.22 0.17 10 6 0.07 0.00 0.17 -0.03 -0.02 -0.07 0.10 -0.04 -0.04 11 1 0.13 0.07 0.29 -0.09 -0.03 -0.13 0.08 -0.08 -0.11 12 1 0.05 -0.15 0.20 0.13 -0.02 -0.13 0.22 -0.02 -0.09 13 6 0.02 0.05 0.01 -0.15 -0.04 -0.14 -0.03 -0.09 -0.05 14 1 0.03 0.00 0.04 -0.15 -0.08 -0.31 -0.03 -0.15 -0.17 15 1 0.04 0.20 -0.03 -0.31 -0.05 -0.08 -0.16 -0.13 0.00 16 6 -0.05 -0.05 -0.16 -0.06 0.00 -0.05 0.01 -0.01 0.07 17 1 -0.05 -0.22 -0.16 0.01 0.05 -0.09 0.00 0.10 0.08 18 1 -0.12 0.01 -0.30 -0.08 -0.03 -0.01 0.03 -0.06 0.18 19 6 -0.01 0.06 -0.10 -0.05 0.00 0.02 -0.04 0.01 -0.05 20 1 0.00 0.12 -0.10 -0.15 -0.04 -0.04 0.05 0.04 0.00 21 1 -0.02 0.06 -0.18 -0.06 0.01 0.12 -0.08 0.02 -0.15 22 6 -0.02 -0.04 -0.08 0.09 0.00 -0.09 -0.16 -0.07 0.06 23 1 -0.03 -0.09 -0.15 0.18 0.00 -0.09 -0.35 -0.06 0.09 24 1 -0.02 -0.01 -0.05 0.05 0.02 -0.20 -0.10 -0.21 0.18 25 6 -0.03 -0.12 0.02 0.19 -0.01 -0.05 -0.12 -0.01 0.00 26 1 -0.03 -0.17 -0.01 0.27 -0.02 0.04 -0.21 0.09 -0.06 27 1 -0.03 -0.16 0.03 0.25 0.00 -0.15 -0.16 -0.08 0.07 28 6 -0.03 -0.07 0.12 0.10 -0.01 0.01 0.06 0.02 -0.07 29 1 -0.04 -0.12 0.13 0.13 -0.04 0.09 0.09 0.14 -0.11 30 1 -0.04 -0.07 0.20 0.09 0.01 -0.05 0.15 -0.08 -0.08 4 5 6 A A A Frequencies -- 127.2106 155.4995 208.1832 Red. masses -- 2.1277 1.7246 2.5381 Frc consts -- 0.0203 0.0246 0.0648 IR Inten -- 0.8242 1.0263 1.2171 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.01 -0.01 0.02 0.03 0.05 -0.05 0.11 2 6 0.01 -0.05 -0.03 0.00 0.02 0.04 0.01 -0.03 0.00 3 6 0.05 -0.03 -0.02 -0.01 0.02 0.06 0.13 0.01 0.20 4 1 0.05 -0.07 -0.11 0.01 0.06 0.14 0.23 0.05 0.38 5 6 -0.04 -0.01 -0.01 0.03 0.00 -0.01 -0.06 0.04 -0.04 6 1 -0.04 0.06 0.00 0.00 -0.05 -0.06 -0.12 0.14 -0.07 7 6 0.01 0.01 0.11 -0.02 -0.01 -0.04 -0.02 -0.06 0.02 8 1 0.06 -0.05 0.25 -0.05 0.03 -0.12 -0.09 -0.04 -0.06 9 1 -0.08 0.14 0.15 0.02 -0.09 -0.06 0.02 -0.17 0.00 10 6 0.01 0.03 -0.03 -0.01 -0.02 0.03 -0.02 0.00 0.08 11 1 -0.06 0.02 -0.09 0.02 0.00 0.07 -0.01 0.08 0.21 12 1 0.10 0.07 -0.07 -0.06 -0.06 0.05 -0.06 -0.15 0.12 13 6 -0.01 0.02 -0.03 -0.01 -0.01 0.00 -0.06 0.05 -0.09 14 1 -0.02 0.04 -0.12 -0.01 -0.01 0.04 -0.07 0.07 -0.23 15 1 -0.10 -0.03 0.01 0.02 0.03 -0.01 -0.19 0.11 -0.05 16 6 0.08 0.06 0.07 -0.04 -0.04 -0.05 0.06 0.00 -0.08 17 1 0.03 0.22 0.10 0.03 -0.16 -0.10 0.26 -0.11 -0.22 18 1 0.21 0.03 0.18 -0.16 -0.01 -0.15 -0.10 0.03 -0.21 19 6 0.04 -0.03 -0.01 -0.02 0.00 0.03 0.06 0.03 -0.10 20 1 -0.01 -0.09 -0.03 -0.08 -0.06 0.00 0.14 0.18 -0.07 21 1 0.06 -0.04 0.09 -0.03 0.01 0.11 0.13 -0.03 -0.24 22 6 0.10 0.08 -0.07 0.06 0.05 -0.04 -0.04 -0.01 -0.01 23 1 0.36 0.04 -0.14 0.25 0.02 -0.09 -0.16 -0.01 0.00 24 1 0.04 0.35 -0.14 0.01 0.25 -0.10 0.01 -0.09 0.08 25 6 -0.13 -0.04 0.00 -0.11 -0.04 0.02 -0.03 0.01 -0.04 26 1 -0.23 -0.16 -0.16 -0.33 -0.06 -0.24 -0.01 0.01 -0.01 27 1 -0.25 -0.03 0.17 -0.27 -0.15 0.29 -0.02 0.04 -0.06 28 6 -0.12 -0.03 0.01 0.15 0.02 -0.03 -0.07 0.01 -0.03 29 1 -0.15 -0.05 -0.02 0.26 0.24 -0.02 -0.08 -0.03 -0.02 30 1 -0.13 -0.02 0.06 0.32 -0.15 -0.11 -0.10 0.03 -0.01 7 8 9 A A A Frequencies -- 234.7488 254.5011 333.9718 Red. masses -- 2.2764 1.7767 2.9949 Frc consts -- 0.0739 0.0678 0.1968 IR Inten -- 0.4464 0.7055 3.2069 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.10 0.00 0.01 -0.02 0.08 0.01 -0.05 0.09 2 6 0.01 0.00 -0.04 -0.01 -0.01 0.03 -0.03 0.05 0.08 3 6 0.03 0.12 0.11 0.02 -0.02 0.03 0.06 -0.04 -0.08 4 1 0.02 0.18 0.25 0.04 -0.02 0.04 0.12 -0.11 -0.19 5 6 0.06 -0.04 -0.04 -0.05 0.02 -0.01 -0.10 0.10 0.04 6 1 0.12 -0.06 0.04 -0.09 0.07 -0.04 -0.16 0.16 -0.02 7 6 0.07 0.07 -0.04 -0.01 -0.02 0.08 0.05 -0.11 -0.01 8 1 0.10 0.09 -0.06 0.07 -0.04 0.19 0.02 -0.04 -0.16 9 1 0.10 0.06 -0.05 -0.16 0.04 0.14 0.10 -0.27 -0.05 10 6 0.08 -0.01 -0.01 -0.02 0.04 -0.14 0.06 -0.06 0.01 11 1 0.13 -0.02 0.02 -0.18 -0.06 -0.37 0.04 0.02 0.11 12 1 0.06 -0.05 0.01 0.10 0.30 -0.23 0.04 -0.14 0.04 13 6 0.04 -0.03 -0.01 0.12 0.02 0.07 0.11 0.01 -0.09 14 1 0.04 -0.08 0.02 0.14 0.07 0.36 0.11 0.02 -0.12 15 1 0.05 0.00 -0.02 0.40 0.00 -0.02 0.09 0.00 -0.08 16 6 -0.02 -0.03 -0.03 -0.01 -0.04 -0.07 0.12 0.06 -0.02 17 1 0.08 -0.19 -0.11 0.04 -0.27 -0.11 0.04 0.23 0.03 18 1 -0.22 -0.02 -0.13 -0.14 0.02 -0.25 0.25 0.02 0.11 19 6 -0.11 -0.09 0.08 -0.01 0.00 -0.02 -0.20 -0.04 0.05 20 1 -0.21 -0.32 0.05 -0.01 0.04 -0.02 -0.31 -0.21 0.00 21 1 -0.22 -0.01 0.29 0.00 -0.01 -0.05 -0.31 0.04 0.19 22 6 0.00 0.00 -0.03 -0.02 -0.01 -0.01 -0.11 0.01 -0.05 23 1 0.16 0.01 -0.02 -0.05 0.00 -0.01 -0.02 0.02 -0.04 24 1 -0.06 0.10 -0.15 -0.02 -0.02 0.00 -0.15 0.04 -0.17 25 6 0.00 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.02 -0.02 26 1 0.08 -0.05 0.06 -0.01 0.01 -0.01 0.01 0.05 0.02 27 1 0.04 0.06 -0.10 -0.01 0.00 -0.02 0.04 -0.04 -0.08 28 6 -0.14 -0.04 0.00 -0.01 0.01 -0.01 0.02 0.06 0.04 29 1 -0.26 -0.20 -0.08 0.01 0.02 0.02 0.10 0.12 0.12 30 1 -0.27 0.08 0.13 0.00 0.00 -0.02 0.09 0.00 -0.02 10 11 12 A A A Frequencies -- 415.1264 428.1601 456.3821 Red. masses -- 3.3924 2.7945 2.9500 Frc consts -- 0.3444 0.3018 0.3620 IR Inten -- 0.9454 11.1942 9.1544 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.10 -0.08 0.11 0.04 0.21 0.07 -0.02 -0.11 2 6 0.08 0.08 -0.08 0.10 0.07 0.06 0.09 0.07 -0.07 3 6 0.07 -0.10 0.03 -0.06 -0.11 -0.06 0.07 -0.02 -0.01 4 1 0.07 -0.07 0.09 -0.16 -0.17 -0.29 0.03 0.03 0.05 5 6 0.21 -0.04 0.09 0.13 0.06 -0.09 -0.09 0.23 -0.10 6 1 0.40 -0.22 0.27 0.09 0.12 -0.10 -0.25 0.52 -0.21 7 6 -0.08 -0.02 0.03 0.02 -0.03 -0.02 -0.07 0.07 -0.02 8 1 -0.09 -0.13 0.20 -0.14 0.11 -0.36 -0.05 -0.03 0.15 9 1 -0.16 0.14 0.08 0.06 -0.45 -0.09 -0.13 0.25 0.03 10 6 -0.11 0.01 0.01 0.00 0.10 -0.01 -0.09 -0.01 0.01 11 1 -0.12 -0.02 -0.03 -0.04 0.03 -0.12 -0.02 -0.04 0.01 12 1 -0.10 0.06 0.00 0.04 0.21 -0.05 -0.13 0.00 0.03 13 6 -0.07 0.00 0.05 -0.10 0.03 0.05 -0.06 -0.03 0.06 14 1 -0.07 0.09 0.01 -0.11 -0.02 -0.03 -0.06 0.06 0.00 15 1 -0.10 -0.02 0.07 -0.18 0.04 0.07 -0.11 -0.06 0.08 16 6 0.07 -0.09 0.01 -0.06 -0.03 0.01 0.07 -0.10 0.02 17 1 0.11 -0.15 -0.03 -0.11 0.00 0.04 0.10 -0.17 0.00 18 1 0.07 -0.04 -0.08 0.06 0.00 -0.01 0.04 -0.07 -0.05 19 6 -0.09 -0.02 -0.09 0.00 0.00 0.02 -0.01 0.00 0.11 20 1 -0.13 -0.22 -0.08 -0.03 -0.03 0.00 -0.04 -0.24 0.12 21 1 -0.22 0.07 0.03 -0.06 0.04 0.02 -0.17 0.10 0.26 22 6 -0.10 0.07 -0.08 0.02 -0.04 -0.01 0.02 -0.05 0.06 23 1 -0.05 0.08 -0.07 0.01 -0.04 0.00 0.02 -0.06 0.05 24 1 -0.12 0.11 -0.13 0.02 -0.05 0.00 0.02 -0.08 0.04 25 6 -0.02 0.08 0.00 -0.02 -0.03 -0.04 0.03 -0.06 0.00 26 1 0.00 0.09 0.02 -0.04 -0.04 -0.06 0.04 -0.05 0.03 27 1 0.04 -0.01 -0.06 -0.05 0.00 -0.01 0.02 -0.03 0.01 28 6 0.03 0.13 0.07 -0.05 -0.02 -0.04 0.02 -0.07 0.00 29 1 -0.06 0.09 -0.05 -0.18 -0.17 -0.15 0.08 -0.06 0.09 30 1 -0.03 0.17 0.17 -0.16 0.06 0.15 0.07 -0.12 0.02 13 14 15 A A A Frequencies -- 488.6731 515.8934 550.5479 Red. masses -- 3.2224 3.7907 2.4984 Frc consts -- 0.4534 0.5944 0.4462 IR Inten -- 0.8890 0.2832 10.1260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 -0.12 -0.04 -0.06 0.04 0.05 0.08 0.08 2 6 -0.02 -0.01 -0.12 -0.08 0.13 -0.12 -0.01 -0.09 -0.04 3 6 -0.07 -0.12 0.10 -0.02 -0.04 0.04 0.06 0.06 -0.07 4 1 -0.01 -0.07 0.23 0.06 -0.06 0.06 -0.05 0.01 -0.26 5 6 -0.08 0.02 0.03 0.12 -0.02 -0.15 -0.07 -0.06 0.01 6 1 -0.09 0.09 0.02 0.09 -0.04 -0.18 -0.17 0.09 -0.07 7 6 0.15 -0.10 -0.01 -0.02 -0.10 0.05 -0.01 0.08 -0.02 8 1 0.01 -0.16 -0.01 0.01 -0.10 0.09 -0.06 0.17 -0.21 9 1 0.25 -0.08 -0.06 -0.06 -0.07 0.07 0.03 -0.12 -0.06 10 6 0.16 0.18 -0.01 -0.04 -0.06 0.00 0.00 0.03 0.00 11 1 0.02 0.10 -0.20 -0.10 0.02 0.08 0.04 -0.05 -0.09 12 1 0.27 0.38 -0.11 -0.03 -0.13 0.02 0.01 0.10 -0.02 13 6 -0.08 0.09 0.03 0.06 0.02 -0.06 -0.05 -0.03 0.05 14 1 -0.09 -0.11 -0.14 0.07 0.05 0.08 -0.06 0.00 -0.10 15 1 -0.27 0.15 0.08 0.20 0.02 -0.10 -0.19 -0.06 0.10 16 6 -0.09 0.04 0.00 -0.01 0.07 -0.02 0.07 -0.09 0.02 17 1 -0.03 -0.05 -0.05 -0.02 0.17 -0.01 0.08 -0.21 0.00 18 1 -0.10 0.10 -0.14 0.04 0.04 0.05 0.00 -0.06 -0.06 19 6 -0.02 -0.03 0.01 -0.05 0.17 0.02 -0.01 -0.07 -0.09 20 1 -0.01 -0.17 0.04 0.02 0.14 0.06 0.09 0.01 -0.04 21 1 -0.06 0.00 0.11 -0.05 0.17 0.02 0.08 -0.12 -0.15 22 6 -0.03 0.03 0.02 -0.04 0.12 0.05 -0.10 0.11 -0.01 23 1 0.02 0.02 0.00 0.12 0.01 -0.13 0.11 0.07 -0.09 24 1 -0.05 0.07 -0.02 -0.09 0.31 -0.04 -0.15 0.35 -0.10 25 6 0.02 0.00 0.05 0.04 -0.04 0.19 0.01 0.03 0.14 26 1 0.07 0.03 0.11 0.19 0.00 0.36 0.19 0.08 0.35 27 1 0.07 -0.01 -0.01 0.13 0.04 0.05 0.16 0.04 -0.07 28 6 0.04 -0.01 0.03 0.04 -0.20 -0.06 0.03 -0.06 0.02 29 1 0.14 0.09 0.12 -0.09 -0.25 -0.23 0.12 0.11 0.04 30 1 0.13 -0.08 -0.08 -0.03 -0.14 0.07 0.13 -0.13 -0.15 16 17 18 A A A Frequencies -- 626.3818 654.6128 771.9380 Red. masses -- 2.2702 2.6595 1.4317 Frc consts -- 0.5248 0.6714 0.5027 IR Inten -- 11.0382 14.7439 27.1268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.04 -0.02 -0.04 -0.12 0.00 0.00 0.01 2 6 -0.12 0.05 0.06 0.08 -0.02 0.30 0.00 0.04 -0.05 3 6 0.08 0.07 -0.06 -0.01 -0.02 -0.01 0.00 0.00 0.01 4 1 0.09 0.03 -0.12 0.08 0.08 0.28 -0.03 -0.03 -0.09 5 6 0.00 -0.04 -0.01 0.04 0.06 -0.08 0.00 0.02 0.01 6 1 0.10 -0.31 0.05 -0.02 -0.01 -0.15 0.19 -0.17 0.19 7 6 0.02 -0.04 0.01 0.02 0.00 -0.05 0.00 -0.01 0.02 8 1 -0.03 -0.02 -0.06 0.05 -0.12 0.19 -0.01 0.02 -0.03 9 1 0.11 -0.07 -0.03 0.01 0.28 0.00 0.01 -0.06 0.00 10 6 0.04 0.04 0.02 0.03 0.03 0.00 -0.01 -0.01 0.00 11 1 -0.06 -0.07 -0.20 0.07 0.02 0.01 -0.03 0.00 0.00 12 1 0.13 0.26 -0.07 -0.01 0.03 0.01 0.01 -0.01 -0.01 13 6 -0.02 -0.01 0.07 -0.01 0.01 0.02 0.00 0.00 -0.01 14 1 -0.05 0.00 -0.30 -0.01 -0.03 -0.02 0.00 0.02 0.01 15 1 -0.36 -0.03 0.16 -0.06 0.03 0.03 0.02 -0.01 -0.01 16 6 0.13 -0.08 0.02 -0.01 -0.01 0.00 0.00 0.01 0.01 17 1 0.18 -0.31 -0.04 -0.06 0.04 0.04 0.03 -0.02 -0.02 18 1 -0.01 -0.02 -0.15 0.05 0.00 0.03 -0.03 0.01 -0.02 19 6 -0.05 0.14 0.07 -0.04 -0.05 -0.01 0.03 0.03 0.06 20 1 -0.11 0.27 0.01 0.00 0.33 -0.05 0.13 0.12 0.10 21 1 0.01 0.09 0.01 0.11 -0.15 -0.33 0.01 0.03 -0.11 22 6 0.04 -0.01 0.01 -0.07 0.00 -0.02 0.00 -0.09 0.03 23 1 -0.05 -0.03 -0.01 0.23 -0.03 -0.09 0.37 -0.13 -0.06 24 1 0.05 -0.13 0.02 -0.15 0.30 -0.17 -0.05 0.21 -0.08 25 6 0.01 -0.02 -0.03 -0.03 -0.01 0.04 -0.08 -0.06 -0.05 26 1 -0.08 -0.05 -0.13 0.10 0.06 0.20 0.22 0.01 0.27 27 1 -0.08 0.00 0.08 0.09 0.00 -0.13 0.17 0.12 -0.44 28 6 -0.02 -0.02 -0.04 -0.01 -0.02 -0.05 -0.06 0.05 -0.01 29 1 -0.07 -0.11 -0.06 -0.09 -0.05 -0.16 0.13 0.34 0.04 30 1 -0.08 0.03 0.01 -0.04 -0.01 0.05 0.22 -0.19 -0.10 19 20 21 A A A Frequencies -- 795.1858 807.3033 819.6510 Red. masses -- 1.3043 1.6706 1.7083 Frc consts -- 0.4859 0.6415 0.6762 IR Inten -- 17.1763 19.6213 22.6310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.05 0.01 -0.05 0.05 -0.01 0.03 2 6 0.00 0.00 -0.01 0.02 0.00 -0.05 -0.06 0.00 -0.07 3 6 0.02 0.02 -0.05 0.00 0.08 -0.01 0.01 -0.07 0.02 4 1 0.16 0.21 0.49 -0.02 0.03 -0.12 0.01 -0.03 0.09 5 6 0.00 0.00 0.00 0.04 0.03 0.01 -0.03 -0.04 0.04 6 1 0.02 -0.02 0.02 -0.12 0.29 -0.12 -0.07 -0.01 -0.01 7 6 0.00 0.02 0.05 -0.02 -0.06 0.08 0.02 0.06 -0.04 8 1 -0.16 0.07 -0.15 -0.11 0.01 -0.10 0.03 0.03 0.03 9 1 0.17 -0.13 -0.05 0.13 -0.20 -0.02 -0.05 0.09 0.00 10 6 -0.01 0.00 0.07 -0.03 -0.07 0.06 0.02 0.06 -0.04 11 1 -0.14 -0.12 -0.20 -0.26 -0.14 -0.20 0.20 0.11 0.15 12 1 0.17 0.23 -0.07 0.16 0.16 -0.08 -0.09 -0.12 0.05 13 6 -0.03 -0.03 0.00 0.02 -0.02 -0.01 -0.03 0.01 -0.01 14 1 -0.02 0.00 0.16 0.01 -0.01 -0.11 -0.02 0.03 0.18 15 1 0.12 0.11 -0.07 -0.06 -0.01 0.01 0.13 0.01 -0.05 16 6 0.00 -0.07 -0.09 -0.02 0.06 0.01 0.02 -0.07 -0.02 17 1 -0.15 0.35 0.06 0.02 -0.06 -0.03 0.00 0.12 0.01 18 1 0.29 -0.17 0.28 -0.18 0.05 -0.06 0.20 -0.09 0.11 19 6 0.01 0.01 0.00 0.00 -0.07 0.01 -0.08 0.02 0.07 20 1 -0.02 -0.03 -0.01 0.22 0.07 0.11 0.16 0.36 0.15 21 1 0.00 0.02 0.04 0.03 -0.10 -0.25 0.04 -0.07 -0.33 22 6 0.01 0.00 0.00 -0.03 -0.05 0.04 -0.02 -0.05 0.05 23 1 -0.03 0.00 0.00 0.29 -0.04 0.03 0.30 -0.05 0.01 24 1 0.02 -0.03 0.03 -0.11 0.19 -0.14 -0.13 0.14 -0.21 25 6 -0.01 0.00 0.00 0.03 0.01 -0.02 0.06 0.00 -0.03 26 1 0.02 -0.02 0.02 -0.09 0.10 -0.11 -0.15 0.06 -0.21 27 1 0.01 0.02 -0.03 -0.02 -0.09 0.08 -0.07 -0.08 0.17 28 6 -0.01 -0.01 0.00 0.06 0.05 0.01 0.03 0.04 -0.01 29 1 0.03 0.05 0.02 -0.09 -0.19 -0.02 -0.05 -0.19 0.06 30 1 0.03 -0.04 -0.03 -0.14 0.22 0.17 -0.16 0.20 0.00 22 23 24 A A A Frequencies -- 868.1093 890.5056 902.3026 Red. masses -- 1.5368 2.7151 1.6633 Frc consts -- 0.6824 1.2686 0.7979 IR Inten -- 29.6241 18.1326 46.7907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.09 -0.01 -0.01 -0.02 -0.03 -0.02 -0.03 2 6 -0.02 0.00 -0.05 -0.03 -0.03 0.01 -0.03 -0.01 0.02 3 6 -0.04 -0.01 -0.09 0.02 0.01 0.02 0.03 0.02 0.03 4 1 0.15 0.17 0.47 -0.04 -0.05 -0.15 -0.06 -0.06 -0.21 5 6 0.05 -0.05 0.04 0.08 -0.07 0.05 0.07 -0.09 0.06 6 1 -0.19 0.27 -0.15 -0.24 0.33 -0.21 -0.42 0.45 -0.38 7 6 -0.02 -0.05 -0.06 0.01 0.01 0.00 0.02 -0.01 0.00 8 1 0.18 -0.10 0.19 -0.03 -0.01 0.00 -0.01 -0.03 0.01 9 1 -0.23 0.17 0.06 0.06 0.01 -0.02 0.07 0.02 -0.02 10 6 0.01 -0.01 -0.01 0.01 0.02 -0.01 0.01 0.03 0.00 11 1 0.03 -0.01 0.01 0.03 0.03 0.03 0.04 0.04 0.03 12 1 -0.16 0.06 0.05 0.03 -0.03 0.00 0.04 -0.03 0.00 13 6 0.08 0.02 0.06 -0.04 0.00 -0.01 -0.06 0.00 -0.02 14 1 0.04 -0.08 -0.35 -0.02 0.02 0.14 -0.03 0.03 0.20 15 1 -0.32 0.04 0.16 0.11 -0.01 -0.05 0.14 0.01 -0.07 16 6 -0.01 0.01 -0.02 0.01 -0.02 0.00 0.01 -0.03 0.00 17 1 -0.19 -0.05 0.10 0.06 0.03 -0.03 0.08 0.05 -0.04 18 1 0.09 0.05 -0.05 0.00 -0.04 0.04 0.02 -0.06 0.06 19 6 0.02 0.01 0.00 0.05 0.03 0.15 -0.02 0.05 -0.04 20 1 0.04 -0.03 0.03 0.09 0.17 0.13 -0.20 -0.03 -0.13 21 1 -0.02 0.03 0.02 0.24 -0.09 0.11 -0.11 0.12 0.11 22 6 0.01 -0.02 0.01 -0.10 0.14 -0.06 0.07 -0.09 0.00 23 1 0.07 -0.02 0.01 -0.17 0.24 0.16 0.04 -0.14 -0.11 24 1 0.00 0.03 0.00 -0.02 -0.03 0.04 0.07 -0.03 0.05 25 6 -0.02 0.00 -0.02 -0.10 0.01 -0.22 -0.04 0.00 0.07 26 1 0.03 0.01 0.03 0.08 -0.02 0.00 0.06 0.02 0.15 27 1 0.03 0.03 -0.10 0.10 -0.10 -0.40 0.03 0.12 -0.08 28 6 0.00 0.02 0.01 0.07 -0.11 0.07 -0.02 0.08 -0.03 29 1 -0.01 0.05 -0.03 0.00 -0.11 0.00 -0.09 0.17 -0.23 30 1 0.01 0.01 0.04 0.07 -0.13 0.29 0.00 0.05 0.02 25 26 27 A A A Frequencies -- 928.7122 933.5648 939.8725 Red. masses -- 1.6115 1.8413 2.1113 Frc consts -- 0.8189 0.9455 1.0988 IR Inten -- 14.8599 2.0480 11.6726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 -0.01 -0.03 -0.05 0.03 -0.02 -0.02 2 6 -0.02 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.01 0.02 3 6 0.01 0.03 -0.02 -0.07 -0.10 -0.03 -0.03 -0.08 0.14 4 1 0.03 0.04 0.04 0.07 0.06 0.42 -0.18 -0.22 -0.33 5 6 -0.07 0.02 0.01 0.01 -0.02 0.01 -0.02 -0.02 0.02 6 1 0.00 -0.29 0.00 -0.08 0.07 -0.08 -0.06 -0.05 -0.05 7 6 0.01 -0.01 0.00 -0.04 0.13 0.11 -0.09 0.12 -0.05 8 1 0.06 0.00 0.01 -0.31 0.24 -0.32 -0.14 0.11 -0.08 9 1 -0.03 -0.04 0.02 0.16 -0.27 -0.04 -0.03 0.18 -0.05 10 6 0.01 0.03 -0.03 0.00 0.04 -0.06 0.02 -0.02 0.08 11 1 0.07 0.08 0.09 0.00 0.17 0.15 -0.03 -0.20 -0.23 12 1 -0.03 -0.07 0.02 0.10 -0.26 -0.03 -0.02 0.32 -0.01 13 6 -0.03 0.00 0.01 0.09 -0.01 -0.06 0.16 -0.01 -0.02 14 1 -0.02 0.00 0.08 0.07 0.06 -0.19 0.12 -0.18 -0.39 15 1 0.03 -0.02 -0.01 -0.01 -0.26 0.02 -0.19 0.24 0.04 16 6 0.01 -0.03 0.00 0.03 0.00 0.08 -0.01 -0.03 -0.07 17 1 -0.01 0.00 0.01 0.01 -0.28 0.05 -0.01 0.23 -0.04 18 1 0.03 -0.04 0.04 -0.09 0.08 -0.15 0.07 -0.09 0.13 19 6 0.13 0.03 -0.02 0.00 0.02 0.00 0.02 0.04 0.01 20 1 0.03 -0.38 0.00 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 21 1 -0.08 0.16 0.29 0.00 0.02 0.03 -0.01 0.05 0.08 22 6 -0.08 -0.02 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.01 23 1 0.08 -0.13 -0.16 -0.01 -0.02 -0.02 -0.01 -0.04 -0.07 24 1 -0.03 0.26 0.13 0.01 0.00 0.01 -0.01 0.04 0.03 25 6 -0.03 -0.06 -0.01 -0.01 0.00 0.01 -0.01 -0.02 0.00 26 1 -0.01 0.21 0.12 0.01 0.01 0.03 0.00 0.05 0.04 27 1 0.10 -0.22 -0.14 0.02 0.00 -0.04 0.03 -0.05 -0.05 28 6 0.09 0.05 -0.04 0.01 0.01 -0.01 0.02 0.02 -0.02 29 1 -0.13 -0.33 -0.07 -0.02 0.01 -0.05 -0.04 -0.07 -0.04 30 1 -0.20 0.27 0.19 -0.01 0.01 0.03 -0.05 0.07 0.03 28 29 30 A A A Frequencies -- 971.3840 1012.1277 1019.0391 Red. masses -- 2.2427 2.6163 1.6440 Frc consts -- 1.2468 1.5791 1.0058 IR Inten -- 17.8014 1.3570 1.9835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.02 0.04 0.03 0.00 -0.01 0.00 0.02 2 6 0.00 0.02 -0.01 0.01 -0.03 -0.05 -0.05 0.01 -0.07 3 6 0.00 0.10 0.03 0.00 0.02 -0.01 -0.01 -0.02 0.00 4 1 -0.24 0.10 -0.18 -0.07 0.06 0.02 0.04 -0.02 0.04 5 6 0.02 0.04 -0.03 0.01 0.00 -0.04 -0.05 0.07 -0.03 6 1 0.08 0.03 0.05 0.01 0.08 -0.02 0.05 -0.19 0.03 7 6 -0.04 -0.10 0.05 0.01 -0.04 0.01 0.01 0.02 -0.01 8 1 -0.15 -0.16 0.11 -0.03 -0.07 0.05 0.04 0.04 -0.01 9 1 -0.12 -0.14 0.07 -0.02 -0.01 0.02 0.00 0.02 0.00 10 6 0.02 0.16 -0.04 -0.02 0.01 0.00 0.00 -0.02 0.00 11 1 -0.13 0.43 0.29 -0.12 0.07 0.03 0.08 -0.07 -0.03 12 1 -0.10 -0.10 0.05 0.00 -0.01 0.00 -0.02 0.01 0.00 13 6 0.11 0.00 -0.05 0.02 0.01 -0.01 -0.01 0.01 0.01 14 1 0.07 -0.11 -0.20 0.01 0.02 -0.04 -0.01 0.05 0.01 15 1 -0.09 0.03 0.02 -0.02 -0.01 0.01 0.00 0.01 0.01 16 6 -0.02 -0.17 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 17 1 -0.12 0.07 0.08 -0.05 -0.01 0.03 0.02 0.01 -0.01 18 1 -0.02 -0.32 0.35 -0.04 -0.03 0.04 0.08 0.03 -0.04 19 6 0.00 -0.06 -0.03 0.04 -0.01 0.17 -0.05 -0.09 -0.01 20 1 0.05 -0.03 0.00 -0.07 0.28 0.01 -0.21 0.24 -0.16 21 1 0.02 -0.07 -0.08 0.42 -0.25 0.13 0.27 -0.26 -0.02 22 6 0.03 0.00 0.01 -0.08 0.04 -0.16 0.10 -0.01 -0.01 23 1 0.02 0.05 0.09 -0.31 -0.08 -0.27 -0.04 0.06 0.12 24 1 0.02 -0.03 0.00 0.01 -0.18 -0.02 0.13 -0.14 0.10 25 6 0.00 0.03 0.00 0.06 -0.14 0.13 -0.07 0.02 0.04 26 1 0.02 -0.03 0.00 0.01 -0.12 0.04 0.10 0.02 0.21 27 1 -0.01 0.06 0.01 0.10 -0.39 0.09 0.05 0.05 -0.13 28 6 0.00 -0.02 0.03 -0.06 0.16 -0.04 0.10 0.03 0.03 29 1 0.00 0.05 -0.03 -0.03 0.15 -0.05 -0.18 -0.03 -0.36 30 1 0.06 -0.07 0.09 -0.03 0.12 -0.12 0.03 0.01 0.54 31 32 33 A A A Frequencies -- 1030.8677 1059.7805 1066.6822 Red. masses -- 1.8252 1.3304 1.4705 Frc consts -- 1.1428 0.8804 0.9858 IR Inten -- 16.6152 3.3169 1.7578 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.01 -0.06 -0.01 -0.03 -0.02 -0.01 -0.06 2 6 -0.01 0.00 0.01 -0.01 0.01 0.02 0.01 0.01 -0.01 3 6 -0.10 -0.03 0.04 -0.01 0.01 0.05 0.02 0.03 0.06 4 1 -0.33 0.10 0.07 -0.01 -0.04 -0.06 0.00 -0.04 -0.11 5 6 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.03 0.00 -0.01 6 1 -0.03 -0.02 -0.01 -0.07 -0.06 -0.09 0.06 0.14 0.06 7 6 0.10 -0.03 -0.04 0.03 0.02 0.03 0.04 0.00 0.07 8 1 0.23 0.00 0.03 0.21 0.18 -0.13 0.15 0.16 -0.14 9 1 0.18 0.18 -0.06 -0.04 -0.15 0.03 -0.08 -0.26 0.06 10 6 -0.08 -0.06 0.03 -0.01 -0.04 -0.05 -0.02 -0.04 -0.08 11 1 -0.40 0.07 -0.04 0.12 -0.05 0.01 0.14 -0.03 0.05 12 1 0.18 0.01 -0.08 -0.08 -0.08 0.01 -0.16 -0.14 0.03 13 6 0.02 0.10 -0.06 -0.01 0.04 0.05 0.00 0.03 0.09 14 1 -0.01 0.62 -0.12 -0.02 0.17 -0.06 -0.01 0.08 -0.09 15 1 0.03 -0.09 -0.02 -0.09 -0.02 0.07 -0.16 -0.04 0.12 16 6 0.06 -0.10 0.04 0.01 -0.02 -0.05 -0.02 0.00 -0.08 17 1 0.02 -0.07 0.03 -0.11 0.05 0.05 -0.24 0.08 0.10 18 1 0.15 -0.02 -0.01 0.25 0.04 -0.05 0.28 0.07 -0.06 19 6 0.01 0.00 -0.01 0.03 -0.02 0.02 0.00 0.00 -0.01 20 1 -0.06 -0.01 -0.05 0.38 -0.23 0.26 -0.32 0.17 -0.22 21 1 0.01 -0.01 0.04 -0.23 0.11 -0.20 0.20 -0.10 0.17 22 6 0.00 -0.01 0.01 -0.01 0.02 -0.04 -0.01 -0.03 0.02 23 1 0.03 0.00 0.02 -0.05 0.05 0.02 0.05 -0.03 0.00 24 1 0.00 0.04 0.03 -0.02 -0.10 -0.10 -0.01 0.08 0.06 25 6 -0.01 0.01 -0.01 0.04 -0.01 0.02 -0.02 0.02 -0.01 26 1 -0.01 0.05 0.01 0.02 -0.15 -0.07 -0.03 0.12 0.03 27 1 0.00 0.02 -0.02 0.00 -0.04 0.08 0.00 -0.02 -0.03 28 6 0.01 -0.02 0.00 -0.03 0.02 0.01 0.00 -0.02 0.00 29 1 0.02 -0.07 0.06 -0.12 0.21 -0.31 0.12 -0.13 0.29 30 1 -0.04 0.04 -0.06 0.12 -0.16 0.22 -0.09 0.11 -0.24 34 35 36 A A A Frequencies -- 1089.6180 1106.4621 1110.0409 Red. masses -- 2.3022 1.4154 2.2374 Frc consts -- 1.6104 1.0210 1.6243 IR Inten -- 5.6323 1.9719 0.7359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 -0.09 -0.01 0.00 -0.06 -0.01 0.03 2 6 -0.03 0.03 -0.01 -0.03 0.04 0.01 -0.02 0.00 0.01 3 6 -0.02 -0.02 -0.01 -0.07 -0.03 -0.02 -0.02 0.00 0.01 4 1 0.02 0.00 0.05 -0.02 0.01 0.11 0.05 -0.04 -0.01 5 6 0.00 0.00 -0.05 0.05 0.01 -0.04 0.04 0.01 -0.01 6 1 0.06 0.05 0.06 0.03 0.10 -0.03 0.03 0.10 0.01 7 6 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 -0.01 8 1 0.05 0.03 -0.01 0.27 0.18 -0.09 -0.06 -0.03 0.02 9 1 -0.04 0.02 0.01 -0.23 -0.16 0.08 0.08 0.08 -0.03 10 6 0.01 0.01 0.02 0.02 0.00 0.01 0.01 0.01 0.00 11 1 0.06 -0.04 -0.03 0.25 -0.14 -0.07 0.13 -0.06 -0.02 12 1 -0.01 0.07 0.01 -0.20 0.17 0.06 0.00 0.02 0.00 13 6 0.00 0.00 -0.02 -0.01 0.02 -0.02 0.00 0.00 0.00 14 1 0.00 0.00 0.03 0.00 0.05 0.03 0.00 0.13 -0.01 15 1 0.05 0.06 -0.04 0.07 0.26 -0.07 0.02 -0.07 0.00 16 6 0.03 -0.01 0.02 0.07 -0.03 0.04 0.02 -0.01 -0.01 17 1 0.15 0.01 -0.07 0.44 0.10 -0.23 0.04 0.00 -0.02 18 1 -0.07 -0.04 0.04 -0.18 -0.13 0.13 0.03 -0.01 0.00 19 6 0.13 0.02 0.04 0.01 -0.06 -0.01 -0.01 -0.01 -0.11 20 1 -0.30 0.02 -0.24 0.09 -0.05 0.04 -0.14 -0.04 -0.15 21 1 0.13 0.01 0.19 0.04 -0.07 -0.04 0.38 -0.19 0.41 22 6 -0.09 -0.15 -0.08 0.01 0.01 -0.01 -0.05 0.07 0.18 23 1 0.27 0.02 0.14 -0.04 0.03 0.03 0.12 -0.02 0.03 24 1 -0.14 0.04 -0.20 0.05 0.00 0.09 -0.12 0.14 -0.05 25 6 0.05 0.18 0.03 -0.02 -0.02 0.02 0.13 -0.13 -0.08 26 1 -0.13 0.21 -0.14 0.04 -0.07 0.05 -0.06 0.03 -0.19 27 1 0.01 -0.33 0.20 0.01 0.00 -0.03 -0.02 -0.05 0.11 28 6 -0.04 -0.09 0.08 0.00 0.03 0.01 -0.08 0.07 -0.02 29 1 -0.08 0.32 -0.29 0.11 -0.09 0.27 -0.02 0.18 -0.06 30 1 0.08 -0.17 0.06 -0.06 0.11 -0.16 0.25 -0.31 0.34 37 38 39 A A A Frequencies -- 1116.5907 1126.8867 1154.2523 Red. masses -- 1.5063 1.2741 1.1543 Frc consts -- 1.1065 0.9532 0.9061 IR Inten -- 5.2499 3.2880 0.1119 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.07 0.04 0.00 -0.01 -0.01 0.00 0.00 2 6 0.05 -0.06 0.00 0.02 -0.02 0.00 0.01 -0.02 0.00 3 6 0.02 -0.01 -0.03 0.00 0.00 -0.02 -0.01 0.00 0.00 4 1 -0.17 0.14 0.11 0.05 -0.01 0.01 -0.02 0.01 0.00 5 6 -0.04 -0.01 0.06 -0.02 -0.01 0.03 0.00 -0.01 -0.01 6 1 -0.04 -0.07 0.03 -0.02 -0.03 0.02 0.09 0.16 0.14 7 6 0.03 -0.02 0.03 0.08 -0.01 0.03 -0.01 0.00 0.00 8 1 0.31 0.19 -0.12 -0.14 -0.11 0.06 -0.01 -0.01 0.01 9 1 -0.34 -0.30 0.12 0.12 -0.04 0.00 0.00 0.00 0.00 10 6 -0.03 -0.03 0.00 -0.06 0.03 -0.01 0.01 0.00 0.00 11 1 -0.20 0.06 0.02 0.29 -0.15 -0.04 0.04 -0.02 -0.01 12 1 -0.12 0.02 0.03 -0.34 0.14 0.09 -0.01 0.01 0.00 13 6 0.01 0.04 0.00 0.03 -0.04 0.02 0.00 0.00 0.00 14 1 0.01 -0.27 0.01 0.00 0.44 -0.15 0.00 0.01 0.00 15 1 -0.04 0.35 -0.04 -0.06 -0.31 0.09 0.01 0.02 -0.01 16 6 -0.03 -0.01 0.05 -0.03 0.03 -0.04 0.01 0.00 0.00 17 1 0.14 0.07 -0.07 0.10 0.18 -0.12 0.01 -0.01 0.00 18 1 -0.18 -0.05 0.07 -0.41 -0.20 0.23 0.03 0.01 -0.01 19 6 -0.03 0.06 0.00 -0.01 0.03 0.01 -0.06 -0.02 0.01 20 1 -0.13 0.13 -0.07 -0.02 0.02 0.00 0.09 0.04 0.09 21 1 -0.03 0.05 0.07 -0.04 0.04 -0.02 -0.09 0.00 -0.12 22 6 -0.01 0.02 0.04 0.00 0.00 0.00 0.06 0.02 0.01 23 1 0.00 -0.04 -0.05 -0.02 -0.03 -0.04 -0.17 -0.19 -0.33 24 1 -0.05 0.02 -0.08 -0.01 0.00 -0.02 0.18 0.21 0.38 25 6 0.02 -0.02 -0.03 0.00 0.01 0.00 0.02 0.02 -0.03 26 1 -0.04 0.05 -0.05 -0.01 0.02 -0.01 -0.12 0.50 0.02 27 1 -0.02 0.07 0.01 -0.01 0.04 0.00 0.11 -0.42 -0.02 28 6 0.00 -0.02 -0.03 0.01 -0.02 -0.01 -0.03 -0.03 0.01 29 1 -0.11 0.04 -0.25 -0.04 0.00 -0.10 -0.02 0.10 -0.08 30 1 0.08 -0.12 0.16 0.00 -0.01 0.02 0.04 -0.09 0.02 40 41 42 A A A Frequencies -- 1158.3891 1166.2127 1177.6099 Red. masses -- 1.1461 1.1799 1.3706 Frc consts -- 0.9061 0.9455 1.1199 IR Inten -- 0.5255 1.2243 0.6315 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 0.04 -0.01 0.01 0.02 0.01 2 6 0.00 0.01 0.01 0.01 0.00 0.00 -0.02 0.01 0.00 3 6 0.01 0.00 0.00 -0.03 0.02 0.01 -0.01 -0.02 -0.01 4 1 0.03 -0.01 -0.01 -0.34 0.18 0.05 -0.03 0.01 0.02 5 6 0.00 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.04 6 1 -0.03 -0.03 -0.04 -0.01 0.00 0.02 -0.09 -0.14 -0.17 7 6 0.01 0.00 0.00 0.00 -0.04 0.05 0.06 0.00 0.03 8 1 0.03 0.02 -0.01 -0.33 -0.21 0.11 -0.18 -0.07 0.00 9 1 0.01 0.00 0.00 0.10 -0.05 0.00 0.51 0.23 -0.13 10 6 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.08 -0.04 -0.09 11 1 -0.06 0.04 0.02 0.38 -0.25 -0.12 -0.16 0.12 0.07 12 1 0.01 -0.01 0.00 -0.34 0.15 0.08 -0.17 -0.16 -0.01 13 6 0.00 0.00 0.01 -0.01 0.02 -0.06 0.01 0.02 0.08 14 1 0.00 -0.01 -0.01 0.00 -0.08 0.01 0.01 -0.38 -0.01 15 1 -0.02 -0.02 0.02 0.09 0.22 -0.12 -0.12 0.28 0.06 16 6 -0.01 0.01 0.00 0.03 -0.01 0.04 0.01 0.00 -0.01 17 1 0.01 0.02 -0.01 -0.09 -0.15 0.10 0.31 0.18 -0.20 18 1 -0.05 -0.02 0.03 0.26 0.17 -0.21 0.00 -0.02 0.03 19 6 -0.01 0.02 -0.03 0.00 0.01 0.00 0.00 -0.01 -0.01 20 1 -0.02 0.01 -0.03 0.00 -0.02 0.00 0.02 -0.05 0.01 21 1 -0.12 0.09 -0.05 0.00 0.02 0.00 0.01 -0.01 -0.01 22 6 0.05 0.04 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 23 1 0.14 0.33 0.49 0.02 0.05 0.07 0.01 -0.03 -0.03 24 1 -0.03 -0.25 -0.25 -0.02 -0.05 -0.07 0.02 0.05 0.08 25 6 -0.03 -0.06 0.02 -0.01 -0.01 0.00 0.01 0.01 -0.01 26 1 -0.05 0.28 0.13 -0.01 0.02 0.01 0.02 -0.04 -0.01 27 1 0.16 -0.54 -0.10 0.01 -0.01 -0.01 0.00 -0.06 0.02 28 6 -0.03 0.02 -0.01 0.00 -0.01 -0.02 -0.01 0.02 0.04 29 1 -0.01 0.01 0.01 -0.03 -0.01 -0.06 0.04 0.03 0.12 30 1 -0.04 0.03 -0.13 -0.01 0.01 -0.06 0.01 -0.01 0.07 43 44 45 A A A Frequencies -- 1183.7563 1198.6104 1213.1299 Red. masses -- 1.5530 1.4275 1.5097 Frc consts -- 1.2822 1.2084 1.3090 IR Inten -- 0.8265 1.0914 1.5011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.03 -0.04 -0.04 0.02 -0.01 -0.04 0.03 2 6 0.01 0.03 0.00 -0.01 0.03 0.00 0.02 -0.06 0.00 3 6 -0.03 0.00 0.00 0.03 0.00 0.01 0.04 0.01 -0.02 4 1 0.02 -0.02 0.01 0.39 -0.20 -0.06 0.11 -0.04 -0.02 5 6 -0.01 0.04 0.13 0.01 0.01 0.02 0.00 -0.01 -0.05 6 1 0.21 0.39 0.44 0.04 0.10 0.08 0.12 0.12 0.13 7 6 -0.02 0.00 0.00 0.10 0.03 0.00 -0.04 0.02 0.00 8 1 -0.06 -0.02 0.01 0.23 0.16 -0.10 -0.12 -0.05 0.02 9 1 0.16 0.10 -0.05 0.22 0.14 -0.04 0.14 0.05 -0.06 10 6 0.01 -0.02 -0.03 -0.10 0.03 0.01 0.04 -0.07 -0.06 11 1 -0.04 0.06 0.04 -0.12 0.05 0.00 0.22 -0.13 -0.05 12 1 0.10 -0.13 -0.04 -0.35 0.23 0.07 0.23 -0.20 -0.10 13 6 0.00 0.01 0.05 0.01 -0.03 -0.08 -0.01 0.11 0.01 14 1 0.00 -0.07 0.01 0.01 -0.16 0.01 -0.01 0.27 -0.05 15 1 -0.04 0.03 0.05 0.03 0.23 -0.11 -0.06 0.49 -0.04 16 6 0.02 0.00 -0.02 0.00 -0.01 0.04 -0.03 -0.05 0.05 17 1 0.22 0.12 -0.15 -0.35 -0.28 0.26 -0.21 -0.04 0.17 18 1 0.05 -0.02 0.03 -0.09 -0.04 0.03 -0.33 -0.17 0.18 19 6 0.01 -0.02 0.00 0.00 -0.02 0.00 -0.02 0.05 -0.01 20 1 0.08 -0.04 0.04 0.04 -0.04 0.02 0.08 -0.02 0.06 21 1 0.12 -0.07 0.07 0.06 -0.05 0.01 0.03 0.03 0.09 22 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 23 1 -0.02 0.05 0.04 0.00 0.00 0.00 -0.01 -0.05 -0.07 24 1 -0.04 -0.11 -0.13 0.01 0.00 0.02 -0.06 -0.13 -0.20 25 6 -0.01 -0.03 0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 26 1 -0.05 0.11 0.01 -0.01 0.02 0.00 0.00 0.02 0.04 27 1 -0.03 0.18 -0.02 -0.01 0.03 0.00 0.00 0.01 -0.02 28 6 0.03 -0.06 -0.12 0.00 -0.01 -0.02 0.02 0.01 0.02 29 1 -0.14 -0.04 -0.39 -0.02 0.00 -0.07 0.04 0.00 0.07 30 1 -0.05 0.05 -0.29 -0.01 0.01 -0.07 -0.02 0.04 0.11 46 47 48 A A A Frequencies -- 1218.8493 1223.2082 1231.6061 Red. masses -- 1.3061 1.2085 1.3971 Frc consts -- 1.1432 1.0654 1.2486 IR Inten -- 3.6383 4.7046 1.1708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.02 -0.01 0.00 0.03 -0.01 -0.01 2 6 0.00 0.00 -0.02 -0.01 0.06 -0.01 -0.02 0.10 0.00 3 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 4 1 0.04 -0.02 -0.01 0.04 -0.01 -0.01 0.03 -0.01 -0.01 5 6 0.01 0.00 0.03 0.00 0.02 0.04 0.03 0.04 0.10 6 1 0.01 0.06 0.04 -0.10 -0.12 -0.10 -0.27 -0.38 -0.36 7 6 -0.02 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 -0.01 8 1 0.00 -0.01 0.03 -0.09 -0.05 0.02 -0.12 -0.05 0.01 9 1 0.09 0.02 -0.04 -0.02 -0.03 0.00 -0.16 -0.07 0.05 10 6 0.01 -0.01 -0.01 0.01 -0.02 -0.02 -0.01 -0.01 0.00 11 1 0.04 -0.01 0.00 0.08 -0.05 -0.02 0.04 -0.04 -0.02 12 1 0.02 -0.02 -0.01 0.14 -0.11 -0.04 0.16 -0.11 -0.04 13 6 0.00 0.01 0.00 0.00 0.03 0.01 0.00 0.00 0.01 14 1 0.00 0.03 -0.01 -0.01 0.10 -0.01 0.00 0.07 -0.01 15 1 0.00 0.07 -0.01 -0.03 0.19 -0.01 -0.03 0.15 -0.01 16 6 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 17 1 -0.02 -0.02 0.02 -0.11 -0.01 0.08 -0.09 0.00 0.06 18 1 -0.03 -0.02 0.03 -0.15 -0.06 0.06 -0.12 -0.04 0.03 19 6 0.07 -0.04 0.06 0.02 -0.06 0.01 -0.01 -0.04 -0.01 20 1 -0.33 0.05 -0.21 -0.21 0.08 -0.15 0.20 -0.11 0.13 21 1 -0.30 0.14 -0.36 -0.13 0.03 -0.16 0.31 -0.20 0.11 22 6 -0.02 0.01 -0.05 -0.02 0.02 0.03 0.01 -0.02 -0.04 23 1 -0.03 0.11 0.14 0.05 0.10 0.16 -0.02 -0.03 -0.07 24 1 0.04 0.08 0.09 0.11 0.27 0.41 0.01 -0.08 -0.06 25 6 0.03 -0.03 0.02 0.03 -0.03 -0.03 0.00 0.01 0.02 26 1 -0.07 0.26 0.03 0.09 -0.35 -0.09 -0.15 0.39 0.01 27 1 -0.07 0.21 0.08 0.04 -0.15 0.00 -0.02 0.11 0.00 28 6 -0.03 0.03 -0.09 0.00 -0.01 0.01 -0.05 -0.04 -0.04 29 1 0.06 -0.26 0.27 -0.11 0.12 -0.29 0.01 -0.08 0.10 30 1 0.22 -0.28 0.32 -0.07 0.10 -0.32 0.06 -0.13 -0.07 49 50 51 A A A Frequencies -- 1260.6972 1266.0068 1268.3510 Red. masses -- 1.7384 1.1277 1.1785 Frc consts -- 1.6278 1.0649 1.1170 IR Inten -- 2.7583 59.4307 2.8900 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 0.03 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 3 6 0.08 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 4 1 -0.11 0.08 0.01 0.01 -0.01 0.00 0.02 -0.02 0.00 5 6 0.01 0.02 0.03 0.00 0.01 0.01 0.00 -0.01 -0.01 6 1 -0.07 -0.12 -0.10 -0.04 -0.07 -0.06 0.03 0.06 0.04 7 6 -0.10 -0.01 0.03 -0.05 0.06 -0.02 0.01 0.05 -0.03 8 1 0.23 0.18 -0.09 0.28 -0.14 0.47 0.12 -0.16 0.37 9 1 0.32 0.17 -0.10 0.30 -0.46 -0.19 0.09 -0.40 -0.10 10 6 0.10 -0.06 -0.01 0.01 -0.01 0.00 -0.04 0.02 0.01 11 1 -0.05 0.06 0.05 -0.05 -0.02 -0.05 -0.01 0.04 0.06 12 1 -0.32 0.30 0.07 -0.08 0.00 0.03 0.09 0.00 -0.04 13 6 -0.02 0.13 -0.04 0.00 0.03 0.00 0.00 -0.04 0.02 14 1 0.00 -0.10 0.05 0.00 -0.02 -0.08 0.00 -0.06 -0.06 15 1 0.03 -0.45 0.05 0.06 -0.05 -0.02 0.06 0.06 -0.02 16 6 -0.05 -0.08 0.04 -0.05 0.02 0.00 0.07 -0.04 0.01 17 1 -0.07 0.33 0.06 0.12 -0.34 -0.11 -0.16 0.48 0.15 18 1 -0.21 0.04 -0.21 0.22 -0.09 0.30 -0.30 0.14 -0.44 19 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.03 0.01 -0.01 0.00 -0.01 0.01 -0.03 0.01 21 1 0.05 -0.05 0.03 0.03 -0.02 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 1 0.03 -0.01 -0.02 0.03 -0.03 -0.05 0.03 0.00 0.00 24 1 0.02 -0.03 0.03 0.00 -0.06 -0.01 0.01 -0.03 0.01 25 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.06 0.02 -0.01 0.03 0.01 -0.01 -0.02 -0.01 27 1 -0.03 0.02 0.03 -0.01 0.01 0.01 0.01 0.00 -0.02 28 6 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 29 1 -0.02 0.01 -0.02 -0.01 0.02 -0.02 0.01 0.00 0.01 30 1 0.00 0.00 -0.08 -0.02 0.02 -0.04 0.00 0.00 0.02 52 53 54 A A A Frequencies -- 1275.3302 1278.6232 1285.9939 Red. masses -- 1.0936 1.1182 1.2391 Frc consts -- 1.0480 1.0771 1.2073 IR Inten -- 17.9044 4.5128 7.9747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 4 1 0.02 -0.01 0.00 -0.02 0.01 0.00 -0.04 0.03 0.00 5 6 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 6 1 0.00 -0.03 -0.01 0.02 0.03 0.03 0.05 0.10 0.10 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.02 -0.01 8 1 0.01 0.00 0.02 -0.02 0.00 -0.03 0.00 -0.03 0.06 9 1 0.03 -0.01 -0.01 -0.01 0.03 0.01 0.01 -0.07 -0.01 10 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.03 -0.04 -0.06 12 1 -0.02 0.02 0.01 0.00 -0.01 0.00 -0.03 -0.05 0.02 13 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 14 1 0.00 -0.01 0.01 0.00 0.00 0.02 0.01 -0.02 0.09 15 1 0.00 -0.03 0.00 -0.02 0.00 0.01 -0.10 -0.04 0.04 16 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 17 1 0.01 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.01 -0.01 18 1 0.01 0.00 0.00 0.01 0.00 0.02 0.01 -0.01 0.02 19 6 0.00 0.02 0.01 -0.01 -0.02 -0.02 -0.04 0.00 -0.04 20 1 -0.06 -0.12 -0.01 0.07 0.14 0.01 0.31 0.25 0.15 21 1 0.07 -0.04 -0.10 -0.11 0.06 0.11 -0.03 0.05 0.41 22 6 0.04 -0.03 0.01 -0.05 0.04 -0.02 0.00 -0.07 -0.05 23 1 -0.37 0.07 0.14 0.52 -0.03 -0.10 -0.05 0.15 0.25 24 1 -0.10 0.35 -0.17 0.16 -0.41 0.33 0.04 0.27 0.18 25 6 0.01 -0.01 0.06 0.01 0.00 0.06 0.00 0.05 0.03 26 1 -0.35 -0.07 -0.41 -0.29 0.00 -0.30 0.05 -0.24 -0.05 27 1 0.31 0.08 -0.44 0.22 0.12 -0.31 0.06 -0.17 -0.02 28 6 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.05 29 1 0.07 0.11 0.03 0.05 0.05 0.04 -0.11 -0.36 0.07 30 1 -0.08 0.06 0.07 -0.04 0.02 0.09 0.26 -0.25 0.01 55 56 57 A A A Frequencies -- 1289.2707 1293.3010 1296.7551 Red. masses -- 1.0976 1.2665 1.1180 Frc consts -- 1.0749 1.2481 1.1077 IR Inten -- 23.4871 5.1993 73.1542 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.01 0.00 0.00 4 1 0.00 0.00 0.00 0.05 -0.04 -0.01 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 6 1 0.00 -0.01 0.00 -0.03 -0.07 -0.05 0.02 0.05 0.04 7 6 0.00 -0.01 0.00 -0.04 -0.03 0.02 0.01 0.00 0.00 8 1 -0.03 0.01 -0.04 0.07 0.06 -0.06 -0.02 0.01 -0.03 9 1 -0.03 0.04 0.01 0.08 0.10 -0.01 -0.04 0.02 0.02 10 6 -0.04 -0.05 -0.02 0.07 0.05 0.00 0.02 0.01 0.00 11 1 0.22 0.19 0.42 -0.27 -0.06 -0.29 -0.09 -0.03 -0.11 12 1 0.21 0.43 -0.18 -0.26 -0.33 0.18 -0.07 -0.10 0.06 13 6 -0.03 0.01 0.05 -0.06 -0.04 0.06 -0.02 0.01 0.02 14 1 -0.04 -0.08 -0.45 -0.06 0.08 -0.42 -0.02 -0.02 -0.16 15 1 0.44 -0.01 -0.13 0.45 0.10 -0.14 0.17 -0.03 -0.04 16 6 -0.01 0.01 0.00 0.04 0.01 -0.02 -0.01 0.00 0.00 17 1 0.01 -0.07 -0.01 -0.08 0.01 0.07 -0.01 0.01 0.00 18 1 0.03 -0.02 0.06 -0.09 -0.02 0.00 -0.01 0.00 0.00 19 6 -0.01 0.00 -0.01 0.01 -0.02 -0.01 -0.02 0.06 0.02 20 1 0.05 0.06 0.02 0.07 0.23 0.01 -0.15 -0.44 -0.02 21 1 -0.02 0.02 0.07 -0.12 0.08 0.17 0.27 -0.17 -0.33 22 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 23 1 0.00 0.02 0.03 -0.06 0.00 0.00 0.15 -0.05 -0.07 24 1 0.01 0.03 0.03 -0.02 0.04 -0.04 0.03 -0.12 0.07 25 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 0.04 0.01 26 1 0.00 -0.03 -0.02 -0.01 0.02 -0.01 -0.02 -0.14 -0.08 27 1 0.02 -0.02 -0.01 0.00 0.02 -0.01 0.09 -0.13 -0.10 28 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.04 0.02 29 1 -0.02 -0.05 0.01 0.02 0.03 0.00 -0.21 -0.36 -0.05 30 1 0.04 -0.04 0.00 -0.02 0.02 0.01 0.27 -0.22 -0.20 58 59 60 A A A Frequencies -- 1302.0558 1310.7890 1314.9345 Red. masses -- 1.3685 1.4671 1.5972 Frc consts -- 1.3669 1.4851 1.6271 IR Inten -- 3.9601 8.8532 7.0155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 -0.02 0.04 -0.01 0.03 0.06 -0.03 2 6 0.05 -0.02 -0.03 0.01 -0.01 -0.01 0.02 -0.02 0.00 3 6 -0.06 0.00 0.02 -0.05 0.03 0.00 -0.07 0.00 0.02 4 1 0.12 -0.08 -0.01 0.54 -0.27 -0.07 0.31 -0.17 -0.04 5 6 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 6 1 -0.08 -0.16 -0.13 -0.02 -0.03 -0.04 -0.02 -0.01 0.01 7 6 -0.06 -0.04 0.02 0.07 0.03 -0.02 -0.04 0.00 0.02 8 1 0.10 0.04 -0.01 -0.37 -0.20 0.07 -0.18 -0.09 0.05 9 1 0.14 0.05 -0.05 -0.28 -0.13 0.10 -0.06 -0.09 0.02 10 6 0.03 -0.01 -0.02 0.01 -0.05 0.01 0.12 -0.08 -0.04 11 1 0.06 0.13 0.19 -0.09 -0.06 -0.10 -0.27 0.26 0.19 12 1 0.00 0.18 -0.05 -0.09 -0.02 0.05 -0.27 0.28 0.04 13 6 0.00 -0.06 -0.01 0.00 0.11 -0.02 -0.03 -0.04 0.00 14 1 0.01 0.17 0.23 0.00 -0.18 -0.07 -0.01 0.24 0.17 15 1 -0.21 0.16 0.03 0.09 -0.21 0.01 -0.12 0.15 0.00 16 6 0.05 0.02 -0.02 -0.04 -0.08 0.05 0.05 0.01 -0.02 17 1 -0.02 -0.03 0.02 0.14 0.09 -0.09 -0.03 -0.05 0.02 18 1 0.00 0.00 -0.02 0.13 0.03 -0.06 -0.02 -0.02 0.03 19 6 0.02 -0.03 0.01 0.02 -0.03 0.00 -0.04 0.06 0.00 20 1 -0.05 0.25 -0.07 -0.01 0.16 -0.04 0.01 -0.18 0.05 21 1 -0.17 0.11 0.09 -0.15 0.10 0.06 0.17 -0.09 -0.07 22 6 0.01 0.03 0.04 0.00 0.02 0.02 -0.01 -0.02 -0.03 23 1 -0.09 -0.13 -0.21 -0.05 -0.05 -0.09 0.13 0.08 0.13 24 1 -0.07 -0.10 -0.21 -0.04 -0.05 -0.11 0.07 0.03 0.19 25 6 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 26 1 -0.09 -0.01 -0.09 -0.02 0.04 -0.01 0.09 -0.12 0.04 27 1 0.08 -0.01 -0.13 0.00 0.03 -0.02 -0.01 -0.13 0.07 28 6 0.00 0.03 0.06 0.00 0.01 0.03 -0.01 -0.02 -0.07 29 1 -0.23 -0.30 -0.12 -0.06 -0.05 -0.05 0.14 0.13 0.10 30 1 0.23 -0.17 -0.30 0.04 -0.02 -0.08 -0.10 0.05 0.21 61 62 63 A A A Frequencies -- 1332.0945 1339.4920 1342.9320 Red. masses -- 1.6978 1.6863 1.8937 Frc consts -- 1.7751 1.7826 2.0122 IR Inten -- 9.6770 16.3833 9.6931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.01 -0.01 0.00 0.01 0.07 -0.02 2 6 0.05 0.00 -0.02 -0.05 0.05 0.02 0.07 -0.07 -0.01 3 6 -0.02 0.01 0.00 -0.02 -0.03 0.02 -0.10 0.00 0.03 4 1 0.15 -0.07 -0.02 -0.28 0.11 0.04 0.21 -0.14 -0.02 5 6 0.01 0.03 0.09 0.00 -0.02 0.00 0.00 0.01 0.00 6 1 -0.07 -0.11 -0.06 0.04 0.10 0.08 -0.04 -0.11 -0.07 7 6 -0.03 -0.04 0.01 0.04 0.04 -0.01 -0.05 -0.08 0.02 8 1 0.17 0.07 -0.02 -0.18 -0.08 0.03 0.18 0.07 -0.02 9 1 0.10 0.06 -0.03 -0.11 -0.07 0.04 0.10 0.05 -0.03 10 6 -0.05 0.05 0.02 0.02 -0.05 0.00 -0.05 0.03 0.02 11 1 0.23 -0.14 -0.07 -0.13 0.04 0.00 0.30 -0.19 -0.08 12 1 0.16 -0.12 -0.04 -0.09 0.05 0.03 0.19 -0.12 -0.04 13 6 0.02 0.02 -0.01 -0.04 0.08 0.01 -0.01 0.09 -0.01 14 1 0.01 -0.09 -0.03 0.00 -0.32 0.14 0.02 -0.43 0.10 15 1 0.02 -0.05 0.01 -0.01 -0.24 0.04 0.01 -0.28 0.05 16 6 -0.01 -0.03 0.02 0.13 0.06 -0.09 0.12 0.00 -0.05 17 1 0.07 0.06 -0.04 -0.27 -0.19 0.17 -0.13 -0.09 0.09 18 1 0.07 0.04 -0.06 -0.33 -0.22 0.28 -0.16 -0.15 0.16 19 6 0.00 -0.01 0.01 0.04 -0.06 0.00 -0.05 0.07 0.00 20 1 -0.08 0.04 -0.05 -0.03 0.04 -0.04 0.03 -0.06 0.05 21 1 0.00 -0.01 -0.03 -0.09 0.04 -0.01 0.10 -0.04 0.01 22 6 0.01 0.02 0.05 0.02 0.02 0.05 -0.02 -0.03 -0.05 23 1 0.01 -0.15 -0.22 -0.08 -0.13 -0.19 0.10 0.14 0.21 24 1 -0.04 -0.15 -0.12 -0.07 -0.10 -0.19 0.07 0.10 0.21 25 6 -0.03 0.10 0.01 -0.02 0.03 0.00 0.02 -0.04 0.00 26 1 0.14 -0.42 -0.02 0.03 -0.14 -0.02 -0.03 0.14 0.02 27 1 0.11 -0.48 -0.03 0.06 -0.15 -0.04 -0.06 0.16 0.05 28 6 -0.02 -0.04 -0.14 0.00 0.00 -0.03 0.00 0.00 0.03 29 1 0.18 0.05 0.18 0.03 -0.02 0.05 -0.03 0.02 -0.05 30 1 -0.08 0.00 0.24 0.00 -0.02 0.07 0.00 0.02 -0.06 64 65 66 A A A Frequencies -- 1403.4167 1625.3967 1759.0549 Red. masses -- 4.2320 9.1655 9.8017 Frc consts -- 4.9110 14.2668 17.8693 IR Inten -- 19.0658 1.0421 2.0513 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.15 -0.14 -0.13 -0.04 0.03 -0.34 0.54 -0.07 2 6 -0.23 0.18 0.10 0.48 0.43 -0.02 0.03 -0.03 -0.01 3 6 0.00 -0.03 0.01 -0.01 0.02 0.00 0.40 -0.46 0.04 4 1 0.45 -0.23 -0.06 -0.02 0.01 -0.02 -0.14 -0.17 0.09 5 6 -0.07 -0.12 -0.07 -0.33 -0.44 -0.08 0.00 0.02 0.00 6 1 0.09 0.35 0.24 -0.24 0.06 0.08 -0.02 0.00 -0.03 7 6 -0.12 -0.12 0.07 -0.01 0.00 0.00 0.00 -0.06 0.02 8 1 0.24 0.09 -0.01 -0.02 0.00 0.00 -0.14 -0.11 0.14 9 1 0.15 -0.03 -0.06 -0.01 0.01 0.01 -0.10 -0.10 -0.01 10 6 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 11 1 0.21 -0.09 0.02 0.00 0.00 0.00 0.04 -0.01 0.00 12 1 0.09 -0.02 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 13 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 0.03 -0.02 15 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 6 -0.05 -0.01 0.02 0.01 -0.01 0.00 -0.06 0.03 0.01 17 1 0.02 0.00 -0.03 0.02 0.00 0.00 -0.10 0.00 0.11 18 1 0.01 0.01 0.00 0.01 0.00 -0.01 -0.20 -0.08 0.01 19 6 0.06 -0.09 -0.02 -0.04 0.00 0.03 0.01 0.00 0.00 20 1 0.07 -0.15 0.03 -0.04 0.09 -0.01 0.00 0.00 -0.02 21 1 0.05 -0.06 -0.03 0.27 -0.12 0.00 0.00 0.01 0.00 22 6 0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 23 1 -0.08 -0.07 -0.10 -0.01 0.00 -0.01 0.00 0.00 0.00 24 1 -0.04 -0.03 -0.13 0.00 0.00 0.02 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 26 1 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 27 1 0.02 0.01 -0.02 -0.01 0.04 -0.01 0.00 0.00 0.00 28 6 0.01 0.03 0.02 0.04 0.02 0.02 0.00 0.00 0.00 29 1 -0.02 -0.03 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 30 1 0.02 -0.01 0.09 -0.04 -0.03 0.30 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 2654.4401 2662.3980 2663.1191 Red. masses -- 1.0812 1.0790 1.0795 Frc consts -- 4.4885 4.5062 4.5110 IR Inten -- 15.4146 1.5972 18.6373 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 7 6 0.00 -0.03 -0.05 0.00 -0.01 -0.03 0.00 -0.01 -0.02 8 1 -0.20 0.49 0.27 -0.10 0.22 0.12 -0.07 0.16 0.09 9 1 0.17 -0.07 0.43 0.11 -0.04 0.26 0.07 -0.03 0.17 10 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 11 1 0.05 0.10 -0.07 0.06 0.13 -0.08 0.01 0.01 -0.01 12 1 -0.07 -0.04 -0.17 -0.08 -0.05 -0.20 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.03 0.00 0.02 14 1 0.02 0.00 0.00 0.16 0.00 -0.02 -0.26 -0.01 0.03 15 1 0.01 0.00 0.03 0.06 0.04 0.21 -0.09 -0.05 -0.31 16 6 0.00 0.00 0.00 0.01 0.02 0.03 -0.02 -0.03 -0.05 17 1 0.00 0.00 -0.01 -0.17 0.02 -0.24 0.33 -0.03 0.47 18 1 0.00 0.00 0.00 0.05 -0.22 -0.10 -0.11 0.44 0.21 19 6 -0.03 -0.02 0.02 0.02 0.01 -0.01 0.01 0.00 -0.01 20 1 0.14 -0.04 -0.23 -0.11 0.03 0.18 -0.05 0.01 0.08 21 1 0.21 0.37 -0.03 -0.11 -0.19 0.01 -0.04 -0.07 0.01 22 6 0.01 0.01 -0.01 -0.02 -0.02 0.02 -0.01 -0.01 0.01 23 1 0.01 -0.17 0.11 -0.02 0.28 -0.17 -0.01 0.15 -0.09 24 1 -0.21 -0.02 0.08 0.35 0.03 -0.13 0.19 0.02 -0.07 25 6 -0.01 0.00 0.00 0.03 0.01 0.00 0.02 0.01 0.00 26 1 0.08 0.03 -0.08 -0.22 -0.09 0.20 -0.14 -0.05 0.13 27 1 0.07 0.01 0.05 -0.20 -0.04 -0.15 -0.12 -0.03 -0.09 28 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 29 1 -0.02 0.01 0.01 0.10 -0.05 -0.06 0.07 -0.03 -0.04 30 1 -0.02 -0.02 0.00 0.09 0.09 0.01 0.06 0.06 0.01 70 71 72 A A A Frequencies -- 2670.0828 2676.0763 2684.0213 Red. masses -- 1.0831 1.0850 1.0898 Frc consts -- 4.5496 4.5779 4.6255 IR Inten -- 5.9526 7.8816 28.2982 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 0.01 -0.04 0.01 0.00 -0.01 0.03 0.01 -0.03 7 6 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.01 8 1 -0.03 0.07 0.03 -0.09 0.22 0.13 0.01 -0.01 0.00 9 1 0.06 -0.02 0.16 0.06 -0.03 0.15 -0.04 0.01 -0.11 10 6 0.00 -0.01 0.02 0.00 0.02 -0.05 0.00 0.01 -0.01 11 1 0.06 0.13 -0.09 -0.16 -0.35 0.24 -0.05 -0.11 0.08 12 1 -0.07 -0.04 -0.18 0.18 0.10 0.45 0.04 0.03 0.10 13 6 0.00 0.00 0.00 0.03 0.01 0.02 -0.03 0.00 -0.02 14 1 0.03 0.00 0.00 -0.31 -0.01 0.03 0.29 0.01 -0.03 15 1 0.01 0.01 0.04 -0.10 -0.05 -0.34 0.07 0.04 0.25 16 6 0.00 0.00 -0.01 0.01 0.02 0.03 0.00 -0.01 -0.01 17 1 0.05 -0.01 0.07 -0.15 0.02 -0.21 0.07 -0.01 0.10 18 1 -0.02 0.07 0.03 0.06 -0.24 -0.11 -0.03 0.13 0.06 19 6 0.03 0.02 -0.02 0.00 0.00 0.00 -0.03 -0.02 0.02 20 1 -0.17 0.05 0.28 -0.03 0.01 0.06 0.14 -0.04 -0.24 21 1 -0.21 -0.35 0.02 -0.02 -0.03 0.00 0.19 0.33 -0.02 22 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.03 0.03 23 1 0.00 0.08 -0.05 -0.01 0.12 -0.08 -0.02 0.34 -0.21 24 1 0.05 0.00 -0.02 0.13 0.01 -0.05 0.38 0.03 -0.14 25 6 -0.05 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 26 1 0.32 0.12 -0.30 0.05 0.02 -0.05 0.00 -0.01 0.00 27 1 0.33 0.07 0.25 0.07 0.01 0.05 0.03 0.01 0.02 28 6 0.03 0.01 -0.01 0.01 0.00 0.00 0.04 0.01 -0.01 29 1 -0.25 0.13 0.16 -0.09 0.04 0.05 -0.25 0.13 0.16 30 1 -0.21 -0.22 -0.04 -0.07 -0.08 -0.01 -0.21 -0.22 -0.04 73 74 75 A A A Frequencies -- 2686.0335 2692.9782 2731.0624 Red. masses -- 1.0895 1.0927 1.0490 Frc consts -- 4.6312 4.6688 4.6099 IR Inten -- 68.9441 67.6156 45.0499 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 -0.01 0.02 0.09 0.02 -0.08 -0.03 -0.01 0.03 7 6 0.00 -0.01 -0.02 0.00 0.00 -0.01 -0.03 0.04 -0.03 8 1 -0.07 0.16 0.09 -0.02 0.03 0.02 0.18 -0.45 -0.30 9 1 0.05 -0.02 0.11 0.02 -0.01 0.05 0.24 -0.06 0.66 10 6 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 11 1 -0.15 -0.34 0.23 -0.02 -0.04 0.03 -0.04 -0.09 0.07 12 1 0.13 0.08 0.31 0.01 0.01 0.03 0.00 0.00 -0.01 13 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.46 0.01 -0.04 0.04 0.00 0.00 0.04 0.00 0.00 15 1 0.10 0.06 0.36 0.01 0.00 0.02 -0.01 0.00 -0.02 16 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.09 -0.01 0.13 0.01 0.00 0.01 0.03 0.00 0.05 18 1 -0.04 0.19 0.09 0.00 0.01 0.01 0.01 -0.06 -0.03 19 6 0.02 0.01 -0.01 0.01 0.01 -0.01 -0.01 0.01 0.02 20 1 -0.09 0.03 0.16 -0.06 0.02 0.10 0.18 -0.04 -0.29 21 1 -0.10 -0.17 0.01 -0.08 -0.13 0.01 -0.08 -0.14 0.02 22 6 0.01 0.01 -0.01 0.02 0.02 -0.02 0.00 0.00 0.00 23 1 0.01 -0.13 0.08 0.01 -0.25 0.16 0.00 0.04 -0.03 24 1 -0.15 -0.01 0.05 -0.22 -0.01 0.08 -0.02 0.00 0.01 25 6 -0.01 0.00 0.00 0.05 0.01 0.00 0.00 0.00 0.00 26 1 0.04 0.02 -0.04 -0.27 -0.11 0.26 0.02 0.01 -0.01 27 1 0.03 0.00 0.02 -0.35 -0.07 -0.26 -0.03 -0.01 -0.02 28 6 -0.02 0.00 0.01 0.05 0.01 -0.01 0.00 0.00 0.00 29 1 0.15 -0.08 -0.09 -0.38 0.20 0.24 0.01 0.00 0.00 30 1 0.12 0.13 0.02 -0.30 -0.32 -0.05 -0.01 -0.01 0.00 76 77 78 A A A Frequencies -- 2737.7098 2738.6769 2739.0907 Red. masses -- 1.0487 1.0478 1.0485 Frc consts -- 4.6308 4.6302 4.6349 IR Inten -- 35.2773 28.1122 21.4511 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 -0.06 -0.14 0.06 0.04 0.08 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.00 0.02 -0.03 -0.01 0.02 0.06 0.01 -0.05 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.03 -0.02 -0.01 0.03 0.02 -0.02 0.04 0.03 9 1 0.02 0.00 0.05 -0.02 0.00 -0.05 -0.02 0.01 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 13 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.09 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.01 16 6 0.03 -0.04 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 17 1 -0.36 0.00 -0.54 0.05 0.00 0.08 0.03 0.00 0.04 18 1 -0.12 0.61 0.33 0.02 -0.09 -0.05 0.01 -0.05 -0.03 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 20 1 0.02 0.00 -0.04 0.01 0.00 -0.01 0.02 0.00 -0.02 21 1 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.04 0.01 23 1 0.00 0.06 -0.04 0.00 0.05 -0.03 0.01 0.59 -0.38 24 1 -0.05 -0.01 0.02 0.02 0.00 -0.01 -0.63 -0.09 0.26 25 6 0.00 0.00 0.01 0.01 -0.01 0.06 0.01 -0.01 -0.01 26 1 0.08 0.03 -0.06 0.50 0.19 -0.41 -0.05 -0.02 0.05 27 1 -0.10 -0.02 -0.06 -0.59 -0.12 -0.38 -0.01 0.00 -0.01 28 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 29 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.02 30 1 -0.01 -0.01 0.00 0.02 0.02 0.00 0.03 0.03 0.00 79 80 81 A A A Frequencies -- 2743.8593 2745.0100 2745.8631 Red. masses -- 1.0448 1.0532 1.0643 Frc consts -- 4.6348 4.6757 4.7279 IR Inten -- 32.0625 36.4091 72.4786 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.01 0.03 -0.01 -0.02 -0.05 0.02 4 1 0.03 0.07 -0.03 -0.15 -0.34 0.16 0.29 0.65 -0.31 5 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 -0.01 6 1 0.01 0.00 -0.01 0.21 0.04 -0.18 -0.15 -0.03 0.13 7 6 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 8 1 -0.01 0.01 0.01 0.08 -0.18 -0.12 0.06 -0.14 -0.09 9 1 0.01 0.00 0.03 0.06 -0.01 0.17 0.05 -0.01 0.15 10 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.18 0.43 -0.33 -0.01 -0.02 0.02 0.00 0.01 -0.01 12 1 0.17 0.08 0.47 -0.01 0.00 -0.02 0.01 0.01 0.04 13 6 -0.02 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.49 0.02 -0.02 0.13 0.00 0.00 -0.07 0.00 0.00 15 1 -0.14 -0.06 -0.38 -0.04 -0.02 -0.12 0.02 0.01 0.06 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 -0.02 0.00 -0.03 0.00 0.00 0.01 -0.04 0.00 -0.06 18 1 0.00 0.01 0.00 0.01 -0.03 -0.02 -0.02 0.10 0.05 19 6 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.02 -0.02 20 1 0.03 -0.01 -0.05 -0.30 0.05 0.48 -0.20 0.03 0.31 21 1 -0.03 -0.04 0.01 0.26 0.41 -0.06 0.17 0.27 -0.04 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.04 -0.03 24 1 0.00 0.00 0.00 -0.02 0.00 0.01 -0.05 -0.01 0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 26 1 0.01 0.00 -0.01 0.04 0.02 -0.04 -0.03 -0.01 0.03 27 1 -0.01 0.00 -0.01 -0.04 -0.01 -0.02 0.02 0.01 0.01 28 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 29 1 -0.01 0.00 0.00 -0.11 0.04 0.06 0.06 -0.02 -0.04 30 1 0.01 0.01 0.00 0.15 0.14 0.02 -0.10 -0.10 -0.01 82 83 84 A A A Frequencies -- 2747.9609 2751.4289 2758.2133 Red. masses -- 1.0544 1.0542 1.0666 Frc consts -- 4.6909 4.7022 4.7810 IR Inten -- 31.4570 71.8703 82.4622 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.01 0.02 -0.01 0.00 -0.01 0.00 4 1 -0.05 -0.11 0.05 -0.14 -0.31 0.15 0.05 0.12 -0.06 5 6 0.00 0.00 0.00 0.03 0.01 -0.02 -0.05 -0.01 0.04 6 1 0.05 0.01 -0.05 -0.32 -0.07 0.28 0.60 0.13 -0.53 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.03 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.00 9 1 0.04 -0.01 0.10 0.00 0.00 0.01 0.00 0.00 0.01 10 6 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.13 0.30 -0.23 0.01 0.03 -0.02 0.00 -0.01 0.01 12 1 0.17 0.08 0.45 0.01 0.01 0.03 0.00 0.00 -0.01 13 6 0.02 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.48 -0.02 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 15 1 0.18 0.09 0.52 -0.01 0.00 -0.02 0.00 0.00 0.00 16 6 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.06 0.00 0.08 0.03 0.00 0.04 -0.01 0.00 -0.02 18 1 0.01 -0.04 -0.02 0.01 -0.07 -0.04 0.00 0.02 0.01 19 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 1 -0.02 0.00 0.03 -0.08 0.01 0.13 0.03 -0.01 -0.05 21 1 0.02 0.03 0.00 0.06 0.09 -0.01 -0.01 -0.02 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 -0.01 0.01 24 1 0.00 0.00 0.00 -0.06 -0.01 0.02 0.03 0.00 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.02 27 1 0.00 0.00 0.00 -0.03 -0.01 -0.02 -0.01 0.00 -0.01 28 6 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 0.03 0.02 29 1 -0.03 0.01 0.01 0.40 -0.17 -0.23 0.37 -0.16 -0.22 30 1 0.03 0.03 0.00 -0.44 -0.42 -0.05 -0.24 -0.23 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 162.14085 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1003.755012933.565683291.09475 X 1.00000 -0.00268 0.00089 Y 0.00267 0.99993 0.01185 Z -0.00092 -0.01185 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08629 0.02953 0.02632 Rotational constants (GHZ): 1.79799 0.61520 0.54837 Zero-point vibrational energy 663949.9 (Joules/Mol) 158.68785 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.40 83.73 133.95 183.03 223.73 (Kelvin) 299.53 337.75 366.17 480.51 597.27 616.03 656.63 703.09 742.25 792.11 901.22 941.84 1110.65 1144.09 1161.53 1179.29 1249.01 1281.24 1298.21 1336.21 1343.19 1352.27 1397.60 1456.22 1466.17 1483.19 1524.79 1534.72 1567.72 1591.95 1597.10 1606.52 1621.34 1660.71 1666.66 1677.92 1694.32 1703.16 1724.53 1745.42 1753.65 1759.92 1772.00 1813.86 1821.50 1824.87 1834.91 1839.65 1850.26 1854.97 1860.77 1865.74 1873.37 1885.93 1891.90 1916.58 1927.23 1932.18 2019.20 2338.58 2530.88 3819.14 3830.59 3831.63 3841.65 3850.27 3861.70 3864.60 3874.59 3929.38 3938.95 3940.34 3940.94 3947.80 3949.45 3950.68 3953.70 3958.69 3968.45 Zero-point correction= 0.252885 (Hartree/Particle) Thermal correction to Energy= 0.264433 Thermal correction to Enthalpy= 0.265377 Thermal correction to Gibbs Free Energy= 0.214908 Sum of electronic and zero-point Energies= 0.319856 Sum of electronic and thermal Energies= 0.331404 Sum of electronic and thermal Enthalpies= 0.332348 Sum of electronic and thermal Free Energies= 0.281878 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 165.934 45.933 106.222 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.650 Vibrational 164.157 39.971 34.413 Vibration 1 0.594 1.982 5.371 Vibration 2 0.596 1.974 4.518 Vibration 3 0.602 1.954 3.594 Vibration 4 0.611 1.926 2.988 Vibration 5 0.620 1.897 2.604 Vibration 6 0.641 1.828 2.060 Vibration 7 0.655 1.788 1.842 Vibration 8 0.665 1.755 1.699 Vibration 9 0.715 1.608 1.241 Vibration 10 0.779 1.437 0.909 Vibration 11 0.790 1.409 0.865 Vibration 12 0.815 1.347 0.777 Vibration 13 0.845 1.275 0.687 Vibration 14 0.871 1.215 0.620 Vibration 15 0.906 1.138 0.543 Q Log10(Q) Ln(Q) Total Bot 0.141108D-98 -98.850449 -227.611570 Total V=0 0.294044D+18 17.468412 40.222505 Vib (Bot) 0.156038-112 -112.806771 -259.747189 Vib (Bot) 1 0.547341D+01 0.738258 1.699901 Vib (Bot) 2 0.354926D+01 0.550137 1.266738 Vib (Bot) 3 0.220718D+01 0.343838 0.791717 Vib (Bot) 4 0.160369D+01 0.205121 0.472308 Vib (Bot) 5 0.130188D+01 0.114571 0.263809 Vib (Bot) 6 0.954737D+00 -0.020116 -0.046319 Vib (Bot) 7 0.837260D+00 -0.077140 -0.177621 Vib (Bot) 8 0.765232D+00 -0.116207 -0.267576 Vib (Bot) 9 0.558095D+00 -0.253292 -0.583226 Vib (Bot) 10 0.424548D+00 -0.372073 -0.856729 Vib (Bot) 11 0.407531D+00 -0.389839 -0.897638 Vib (Bot) 12 0.373801D+00 -0.427360 -0.984032 Vib (Bot) 13 0.339691D+00 -0.468916 -1.079719 Vib (Bot) 14 0.314059D+00 -0.502989 -1.158175 Vib (Bot) 15 0.284898D+00 -0.545311 -1.255624 Vib (V=0) 0.325154D+04 3.512090 8.086885 Vib (V=0) 1 0.599620D+01 0.777876 1.791126 Vib (V=0) 2 0.408430D+01 0.611118 1.407151 Vib (V=0) 3 0.276311D+01 0.441398 1.016356 Vib (V=0) 4 0.217983D+01 0.338422 0.779246 Vib (V=0) 5 0.189459D+01 0.277516 0.639004 Vib (V=0) 6 0.157774D+01 0.198035 0.455993 Vib (V=0) 7 0.147519D+01 0.168849 0.388790 Vib (V=0) 8 0.141410D+01 0.150480 0.346494 Vib (V=0) 9 0.124931D+01 0.096671 0.222594 Vib (V=0) 10 0.115593D+01 0.062931 0.144903 Vib (V=0) 11 0.114504D+01 0.058822 0.135443 Vib (V=0) 12 0.112428D+01 0.050875 0.117144 Vib (V=0) 13 0.110447D+01 0.043156 0.099370 Vib (V=0) 14 0.109045D+01 0.037606 0.086592 Vib (V=0) 15 0.107547D+01 0.031599 0.072759 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.111437D+07 6.047028 13.923797 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007805 0.000002360 0.000006539 2 6 -0.000007867 0.000019586 -0.000013326 3 6 -0.000009069 -0.000005393 0.000002545 4 1 0.000000010 -0.000002975 -0.000001574 5 6 0.000011796 -0.000009855 0.000011949 6 1 -0.000002522 0.000000289 0.000000872 7 6 0.000007489 -0.000007204 -0.000016105 8 1 0.000002078 0.000008182 0.000005868 9 1 -0.000003465 0.000001265 0.000007459 10 6 -0.000003658 -0.000008571 0.000002982 11 1 -0.000001696 0.000001528 -0.000005810 12 1 -0.000001321 0.000001034 0.000000562 13 6 0.000001652 0.000002317 0.000009364 14 1 -0.000000730 -0.000000147 0.000003399 15 1 0.000000894 -0.000001468 -0.000001380 16 6 -0.000000363 0.000005878 -0.000005223 17 1 0.000000979 -0.000000912 -0.000000945 18 1 0.000000321 0.000000475 -0.000002333 19 6 -0.000017305 -0.000003647 -0.000012148 20 1 0.000005571 0.000002015 0.000008151 21 1 0.000008927 -0.000005520 0.000002183 22 6 0.000007698 -0.000003064 0.000000357 23 1 -0.000002293 0.000000833 0.000001235 24 1 -0.000002269 0.000001621 0.000001006 25 6 -0.000002830 -0.000006683 0.000007918 26 1 -0.000001639 0.000000459 -0.000002812 27 1 -0.000000895 -0.000000615 -0.000000379 28 6 -0.000010436 0.000012268 -0.000014181 29 1 0.000004787 0.000001446 0.000002224 30 1 0.000008350 -0.000005502 0.000001604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019586 RMS 0.000006319 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012071 RMS 0.000002867 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00099 0.00110 0.00265 0.00305 0.00390 Eigenvalues --- 0.00648 0.01220 0.01445 0.01565 0.01634 Eigenvalues --- 0.02173 0.02590 0.02669 0.03005 0.03015 Eigenvalues --- 0.03029 0.03093 0.03241 0.03369 0.03401 Eigenvalues --- 0.03491 0.03557 0.03826 0.03929 0.04520 Eigenvalues --- 0.04841 0.05485 0.05590 0.05736 0.05953 Eigenvalues --- 0.06177 0.06249 0.06613 0.06822 0.06946 Eigenvalues --- 0.07395 0.07675 0.07701 0.07813 0.08666 Eigenvalues --- 0.09281 0.09512 0.09588 0.10024 0.10535 Eigenvalues --- 0.11205 0.13491 0.14567 0.15232 0.15333 Eigenvalues --- 0.15877 0.18102 0.21235 0.23527 0.23708 Eigenvalues --- 0.24418 0.24963 0.25294 0.25323 0.25332 Eigenvalues --- 0.25344 0.25414 0.25460 0.25488 0.25618 Eigenvalues --- 0.26081 0.26233 0.27150 0.27203 0.27514 Eigenvalues --- 0.27600 0.28991 0.31002 0.32115 0.32628 Eigenvalues --- 0.35267 0.36530 0.37611 0.40135 0.41154 Eigenvalues --- 0.43643 0.44910 0.59847 0.70227 Angle between quadratic step and forces= 74.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00065748 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75920 0.00000 0.00000 -0.00005 -0.00005 2.75916 R2 2.54980 0.00001 0.00000 0.00002 0.00002 2.54982 R3 2.84947 0.00000 0.00000 0.00001 0.00001 2.84948 R4 2.60018 0.00001 0.00000 0.00005 0.00005 2.60023 R5 2.83852 -0.00001 0.00000 -0.00002 -0.00002 2.83850 R6 2.05935 0.00000 0.00000 0.00001 0.00001 2.05936 R7 2.82971 0.00000 0.00000 -0.00002 -0.00002 2.82969 R8 2.05003 0.00000 0.00000 -0.00001 -0.00001 2.05002 R9 2.81240 0.00000 0.00000 0.00002 0.00002 2.81242 R10 2.09693 0.00001 0.00000 0.00004 0.00004 2.09697 R11 2.09793 -0.00001 0.00000 -0.00004 -0.00004 2.09789 R12 2.90119 0.00001 0.00000 0.00002 0.00002 2.90121 R13 2.08791 0.00001 0.00000 0.00003 0.00003 2.08794 R14 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 R15 2.89822 -0.00001 0.00000 -0.00003 -0.00003 2.89819 R16 2.08754 0.00000 0.00000 0.00001 0.00001 2.08755 R17 2.09162 0.00000 0.00000 0.00001 0.00001 2.09164 R18 2.90302 -0.00001 0.00000 -0.00003 -0.00003 2.90299 R19 2.09995 0.00000 0.00000 0.00000 0.00000 2.09994 R20 2.09472 0.00000 0.00000 0.00001 0.00001 2.09473 R21 2.08399 0.00001 0.00000 0.00005 0.00005 2.08405 R22 2.08383 -0.00001 0.00000 -0.00005 -0.00005 2.08378 R23 2.98155 0.00000 0.00000 0.00000 0.00000 2.98156 R24 2.08390 0.00000 0.00000 0.00000 0.00000 2.08390 R25 2.08760 0.00000 0.00000 -0.00001 -0.00001 2.08758 R26 2.95331 0.00000 0.00000 -0.00002 -0.00002 2.95330 R27 2.08791 0.00000 0.00000 0.00002 0.00002 2.08793 R28 2.08242 0.00000 0.00000 0.00000 0.00000 2.08242 R29 2.98867 -0.00001 0.00000 -0.00006 -0.00006 2.98861 R30 2.08372 -0.00001 0.00000 -0.00003 -0.00003 2.08369 R31 2.07939 0.00001 0.00000 0.00005 0.00005 2.07944 A1 2.08663 0.00000 0.00000 0.00005 0.00005 2.08668 A2 2.06830 0.00000 0.00000 -0.00001 -0.00001 2.06829 A3 2.12818 0.00000 0.00000 -0.00003 -0.00003 2.12815 A4 2.17474 0.00000 0.00000 0.00004 0.00004 2.17478 A5 2.14759 0.00000 0.00000 0.00009 0.00009 2.14768 A6 1.88220 -0.00001 0.00000 -0.00006 -0.00006 1.88214 A7 2.11355 0.00000 0.00000 0.00000 0.00000 2.11354 A8 2.16469 0.00000 0.00000 0.00003 0.00003 2.16472 A9 2.00476 0.00000 0.00000 -0.00003 -0.00003 2.00473 A10 2.12168 0.00000 0.00000 -0.00003 -0.00003 2.12164 A11 1.95991 0.00000 0.00000 0.00001 0.00001 1.95992 A12 2.03583 0.00000 0.00000 0.00001 0.00001 2.03584 A13 1.92384 0.00000 0.00000 -0.00002 -0.00002 1.92382 A14 1.88793 0.00000 0.00000 0.00003 0.00003 1.88796 A15 1.96880 0.00000 0.00000 -0.00001 -0.00001 1.96879 A16 1.84839 0.00000 0.00000 0.00004 0.00004 1.84843 A17 1.91152 0.00000 0.00000 -0.00005 -0.00005 1.91147 A18 1.91941 0.00000 0.00000 0.00001 0.00001 1.91942 A19 1.91994 0.00000 0.00000 -0.00003 -0.00003 1.91992 A20 1.91296 0.00000 0.00000 0.00000 0.00000 1.91296 A21 1.93442 0.00000 0.00000 0.00005 0.00005 1.93447 A22 1.85571 0.00000 0.00000 0.00001 0.00001 1.85572 A23 1.92574 0.00000 0.00000 -0.00004 -0.00004 1.92569 A24 1.91345 0.00000 0.00000 0.00001 0.00001 1.91345 A25 1.92635 0.00000 0.00000 -0.00003 -0.00003 1.92632 A26 1.91492 0.00000 0.00000 -0.00001 -0.00001 1.91491 A27 1.92866 0.00000 0.00000 0.00008 0.00008 1.92874 A28 1.85559 0.00000 0.00000 0.00001 0.00001 1.85561 A29 1.92292 0.00000 0.00000 -0.00004 -0.00004 1.92288 A30 1.91405 0.00000 0.00000 -0.00002 -0.00002 1.91404 A31 1.97015 0.00000 0.00000 0.00008 0.00008 1.97022 A32 1.89412 0.00000 0.00000 -0.00002 -0.00002 1.89410 A33 1.91773 0.00000 0.00000 -0.00002 -0.00002 1.91770 A34 1.91600 0.00000 0.00000 0.00000 0.00000 1.91601 A35 1.91516 0.00000 0.00000 -0.00004 -0.00004 1.91512 A36 1.84649 0.00000 0.00000 0.00000 0.00000 1.84648 A37 1.98251 0.00000 0.00000 -0.00004 -0.00004 1.98247 A38 1.96875 0.00000 0.00000 0.00008 0.00008 1.96884 A39 1.79366 0.00000 0.00000 0.00003 0.00003 1.79369 A40 1.85928 0.00000 0.00000 -0.00003 -0.00003 1.85924 A41 1.92063 0.00000 0.00000 -0.00003 -0.00003 1.92060 A42 1.94032 0.00000 0.00000 -0.00002 -0.00002 1.94030 A43 1.89521 0.00000 0.00000 -0.00002 -0.00002 1.89518 A44 1.87605 0.00000 0.00000 0.00001 0.00001 1.87605 A45 2.04708 0.00000 0.00000 -0.00005 -0.00005 2.04703 A46 1.86569 0.00000 0.00000 0.00002 0.00002 1.86571 A47 1.88453 0.00000 0.00000 0.00001 0.00001 1.88455 A48 1.88769 0.00000 0.00000 0.00004 0.00004 1.88773 A49 1.88620 0.00000 0.00000 0.00000 0.00000 1.88620 A50 1.88787 0.00000 0.00000 0.00002 0.00002 1.88789 A51 2.04497 0.00000 0.00000 -0.00003 -0.00003 2.04493 A52 1.87135 0.00000 0.00000 -0.00002 -0.00002 1.87133 A53 1.86947 0.00000 0.00000 0.00002 0.00002 1.86949 A54 1.89711 0.00000 0.00000 0.00002 0.00002 1.89713 A55 1.75936 0.00000 0.00000 0.00003 0.00003 1.75939 A56 2.00167 0.00000 0.00000 0.00003 0.00003 2.00170 A57 1.97085 0.00000 0.00000 -0.00006 -0.00006 1.97078 A58 1.91716 0.00000 0.00000 0.00003 0.00003 1.91719 A59 1.94413 0.00000 0.00000 -0.00002 -0.00002 1.94411 A60 1.87025 0.00000 0.00000 0.00000 0.00000 1.87025 D1 0.61126 0.00000 0.00000 -0.00095 -0.00095 0.61031 D2 -2.99726 0.00000 0.00000 -0.00074 -0.00074 -2.99800 D3 -2.54268 0.00000 0.00000 -0.00102 -0.00102 -2.54370 D4 0.13199 0.00000 0.00000 -0.00082 -0.00082 0.13117 D5 -0.01044 0.00000 0.00000 -0.00013 -0.00013 -0.01057 D6 3.10904 0.00000 0.00000 -0.00009 -0.00009 3.10894 D7 -3.13925 0.00000 0.00000 -0.00004 -0.00004 -3.13930 D8 -0.01978 0.00000 0.00000 -0.00001 -0.00001 -0.01979 D9 -0.69097 0.00000 0.00000 0.00019 0.00019 -0.69078 D10 1.32246 0.00000 0.00000 0.00024 0.00024 1.32270 D11 -2.83369 0.00000 0.00000 0.00027 0.00027 -2.83342 D12 2.43797 0.00000 0.00000 0.00011 0.00011 2.43808 D13 -1.83178 0.00000 0.00000 0.00016 0.00016 -1.83162 D14 0.29526 0.00000 0.00000 0.00019 0.00019 0.29544 D15 -2.65972 0.00000 0.00000 0.00022 0.00022 -2.65950 D16 1.09000 0.00000 0.00000 0.00025 0.00025 1.09025 D17 0.88944 0.00000 0.00000 0.00001 0.00001 0.88946 D18 -1.64403 0.00000 0.00000 0.00004 0.00004 -1.64399 D19 2.35254 0.00000 0.00000 -0.00013 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 12:53:53 2018.